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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:25 UTC
Update Date2021-10-13 07:16:38 UTC
HMDB IDHMDB0038891
Secondary Accession Numbers
  • HMDB38891
Metabolite Identification
Common NameEthyl methyl trisulfide
DescriptionEthyl methyl trisulfide 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 a garlic, green, and onion tasting compound. Ethyl methyl trisulfide has been detected, but not quantified in, several different foods, such as brassicas, onion-family vegetables, green onion, coffee and coffee products, and garden onion (var.). This could make ethyl methyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl trisulfide.
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.00 to 202.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.435 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.86 g/LALOGPS
logP10(1.68) g/LALOGPS
logP10(2.28) g/LChemAxon
logS10(-2.2) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.93231661259
DarkChem[M-H]-123.61931661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDC00058077
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 IDNot Available
Good Scents IDrw1583041
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.. .