Record Information
Version1.0
Creation date2010-04-08 22:13:39 UTC
Update date2019-11-26 03:16:03 UTC
Primary IDFDB018353
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number31499-71-5
Structure
Thumb
Synonyms
SynonymSource
Ethyl methyl trisulphideGenerator
2,3,4-TrithiahexaneHMDB
Dimethyl trisulfideHMDB
FEMA 3861HMDB
Methyl ethyl trisulfideHMDB
Methyl ethyl trisulphideHMDB
Trisulfide, ethyl methylHMDB
1-Ethyl-3-methyltrisulphaneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.85 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
Chemical FormulaC3H8S3
IUPAC name1-ethyl-3-methyltrisulfane
InChI IdentifierInChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3
InChI KeyXEKUTWIJPKGAQT-UHFFFAOYSA-N
Isomeric SMILESCCSSSC
Average Molecular Weight140.291
Monoisotopic Molecular Weight139.978812326
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 25.68%; H 5.75%; S 68.57%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl methyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ta-9100000000-d2515ad15a955f421bb5Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-241dd2c20a5758ff15e2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9200000000-56c171e356f82ac98ed2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r2-9000000000-cbe34d54b14d0ffe2776Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-5900000000-ee7bfbc80d7b22cda084Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9100000000-7d35e11493221dc23675Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-39773123788a828dd04fSpectrum
NMRNot Available
ChemSpider ID458019
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID525358
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38891
CRC / DFC (Dictionary of Food Compounds) IDLJW03-I:LJW03-I
EAFUS ID2322
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583041
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
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  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