Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:57 UTC |
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Update date | 2019-11-26 03:09:13 UTC |
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Primary ID | FDB013885 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl thiocyanate |
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Description | Methyl thiocyanate, also known as ch3scn or mescn, is a member of the class of compounds known as thiocyanates. Thiocyanates are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Methyl thiocyanate is a sulfur tasting compound found in papaya, which makes methyl thiocyanate a potential biomarker for the consumption of this food product. Methyl thiocyanate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Methyl thiocyanate is an organic compound with the formula CH3SCN. It is a colourless liquid with an onion-like odor. It is produced by the methylation of thiocyanate salts. The compound is a precursor to the more useful isomer methyl isothiocyanate (CH3NCS) . Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered (L97) (T3DB). |
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CAS Number | 556-64-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C2H3NS |
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IUPAC name | (methylsulfanyl)carbonitrile |
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InChI Identifier | InChI=1S/C2H3NS/c1-4-2-3/h1H3 |
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InChI Key | VYHVQEYOFIYNJP-UHFFFAOYSA-N |
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Isomeric SMILES | CSC#N |
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Average Molecular Weight | 73.117 |
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Monoisotopic Molecular Weight | 72.998619791 |
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Classification |
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Description | Belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiocyanates |
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Sub Class | Not Available |
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Direct Parent | Thiocyanates |
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Alternative Parents | |
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Substituents | - Sulfenyl compound
- Thiocyanate
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 32.85%; H 4.14%; N 19.16%; S 43.85% | DFC |
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Melting Point | Fp ?91° | DFC |
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Boiling Point | Bp756 130.5° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d15 1.08 | DFC |
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Refractive Index | n15D 1.0765 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00dj-9000000000-3f2a177f4006bae8a673 | 2014-09-20 | View Spectrum | Predicted GC-MS | Methyl thiocyanate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9000000000-92514d00ea36dd395969 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-d03ee6a93b3c204bd442 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-8941ee6463dedb06b3dd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-9000000000-0ab5eb8bf2dbeb168a38 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-bf38d4eeab29f2bf5abf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-3fa6d7688869fbf93814 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-60283a4c32d789c1a7b6 | 2016-08-03 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11168 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 30952 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | JJM52-C:JJN04-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | METHYL-THIOCYANATE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 556-64-9 |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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sulfur |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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