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Ethyl methyl disulfide (FDB010895)

Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2019-11-26 03:04:14 UTC
Primary IDFDB010895
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl methyl disulfide
DescriptionEthyl methyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl methyl disulfide is a sulfurous and truffle tasting compound. Ethyl methyl disulfide is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Ethyl methyl disulfide has also been detected, but not quantified in, several different foods, such as green onion, garden onion (var.), cabbages (Brassica oleracea var. capitata), fruits, and welsh onions (Allium fistulosum). This could make ethyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl disulfide.
CAS Number20333-39-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.71 g/LALOGPS
logP1.94ALOGPS
logP1.68ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.87 m³·mol⁻¹ChemAxon
Polarizability11.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H8S2
IUPAC name(methyldisulfanyl)ethane
InChI IdentifierInChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
InChI KeyXLTBPTGNNLIKRW-UHFFFAOYSA-N
Isomeric SMILESCCSSC
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
Classification
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 33.29%; H 7.45%; S 59.26%DFC
Melting PointNot Available
Boiling PointBp57 58°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.02DFC
Refractive Indexn20D 1.5130DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ta-9000000000-90981b4b2495371131fcSpectrum
Predicted GC-MSEthyl methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-8487cf23d9e829d1f9242016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gi-9200000000-41ad2b4c18659086e5c82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-9000000000-a7362d292c468efd39b12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-9400000000-0e1a2aa4613bc86b0af52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01oy-9000000000-61ed0c747ef1d89e5a402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-9000000000-e9c564a3883d7bd6f4782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vi-9000000000-8a8321400a22c3f30a532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-8c1f8f43f2a19c537b192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9000000000-a43278d9db0d0a107db52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-9300000000-028837115cc7ca5260322021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-e54a34263d32118e52b02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-7896e3222f404f72cd132021-09-23View Spectrum
NMRNot Available
ChemSpider ID109985
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID123388
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32912
CRC / DFC (Dictionary of Food Compounds) IDFTO08-D:FTO08-D
EAFUS ID1254
Dr. Duke IDETHYL-METHYL-DISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1495051
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
truffle
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).