| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:00 UTC |
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| Update date | 2019-11-26 03:02:23 UTC |
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| Primary ID | FDB008283 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-Propene-1-thiol |
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| Description | 2-Propene-1-thiol belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-Propene-1-thiol is an alliaceous, garlic, and onion tasting compound. 2-Propene-1-thiol has been detected, but not quantified in, several different foods, such as chives (Allium schoenoprasum), soft-necked garlics (Allium sativum L. var. sativum), welsh onions (Allium fistulosum), green onion, and red onion. This could make 2-propene-1-thiol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Propene-1-thiol. |
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| CAS Number | 870-23-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C3H6S |
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| IUPAC name | prop-2-ene-1-thiol |
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| InChI Identifier | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 |
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| InChI Key | ULIKDJVNUXNQHS-UHFFFAOYSA-N |
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| Isomeric SMILES | SCC=C |
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| Average Molecular Weight | 74.145 |
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| Monoisotopic Molecular Weight | 74.019020882 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Allyl sulfur compounds |
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| Sub Class | Not Available |
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| Direct Parent | Allyl sulfur compounds |
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| Alternative Parents | |
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| Substituents | - Allyl sulfur compound
- Alkylthiol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Industrial application: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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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| Predicted GC-MS | 2-Propene-1-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9000000000-d76ea0cf5a3b067c0dc6 | Spectrum | | Predicted GC-MS | 2-Propene-1-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-004i-9000000000-4f589db80975e4473fb2 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-9000000000-d2da1588c6075141ab7c | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-cf54284f42bdddfbd816 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-9000000000-8570e0082fdeeda5784b | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-b2190f5e61a42ef2ade7 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-9141f4e97a3a3c7e9bb8 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-61b39c68fa5bfb785be7 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-69f1a63494ea9480074b | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-f16240a109cfee68f7ec | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-314e8d1e8d8312b0b97e | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 13836713 |
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| ChEMBL ID | CHEMBL3222024 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 13367 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB31635 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DFP26-W:DFP26-W |
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| EAFUS ID | 113 |
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| Dr. Duke ID | ALLYL-MERCAPTAN |
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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 | Not Available |
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| GoodScent ID | rw1002801 |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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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 | |
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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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