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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:25 UTC
Update Date2019-07-23 06:27:56 UTC
HMDB IDHMDB0038891
Secondary Accession Numbers
  • HMDB38891
Metabolite Identification
Common NameEthyl methyl trisulfide
DescriptionEthyl methyl trisulfide, also known as 2,3,4-trithiahexane or fema 3861, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Ethyl methyl trisulfide is possibly neutral. Ethyl methyl trisulfide is a garlic, green, and onion tasting compound. Outside of the human body, ethyl methyl trisulfide has been detected, but not quantified in, several different foods, such as brassicas, coffee and coffee products, fruits, nuts, and onion-family vegetables. This could make ethyl methyl trisulfide a potential biomarker for the consumption of these foods. Found in durian fruit, cooked beef, crucifers, pork, Chinese chive (Allium tuberosum), Rakkyo (Allium chinense), coffee and roasted peanut aroma.
Structure
Data?1563863276
Synonyms
ValueSource
Ethyl methyl trisulphideGenerator
2,3,4-TrithiahexaneHMDB
Dimethyl trisulfideHMDB
FEMA 3861HMDB
Methyl ethyl trisulfideHMDB
Methyl ethyl trisulphideHMDB
Trisulfide, ethyl methylHMDB
1-Ethyl-3-methyltrisulphaneGenerator
Chemical FormulaC3H8S3
Average Molecular Weight140.291
Monoisotopic Molecular Weight139.978812326
IUPAC Name1-ethyl-3-methyltrisulfane
Traditional Name1-ethyl-3-methyltrisulfane
CAS Registry Number31499-71-5
SMILES
CCSSSC
InChI Identifier
InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3
InChI KeyXEKUTWIJPKGAQT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.86 g/LALOGPS
logP1.68ALOGPS
logP2.28ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.62 m³·mol⁻¹ChemAxon
Polarizability14.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-9100000000-d2515ad15a955f421bb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-241dd2c20a5758ff15e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9200000000-56c171e356f82ac98ed2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r2-9000000000-cbe34d54b14d0ffe2776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-5900000000-ee7bfbc80d7b22cda084Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9100000000-7d35e11493221dc23675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-39773123788a828dd04fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018353
KNApSAcK IDNot Available
Chemspider ID458019
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525358
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .