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dimethyltrisulfide (YMDB01438)

Identification
YMDB IDYMDB01438
Namedimethyltrisulfide
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionDimethyl trisulfide, also known as DMTS, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Dimethyl trisulfide exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a small amount of articles have been published on Dimethyl trisulfide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • (methyldisulfanyl)methane
  • (methyldithio)methane
  • 1,3-Dimethyltrisulfane
  • 2,3-Dithiabutane
  • 2,3,4-Trithiapentane
  • Dimethyl disulfide
  • Dimethyl disulphide
  • dimethyl trisufide
  • Dimethyl trisulfide
  • Dimethyl trisulphide
  • dimethyldisulfide
  • Disulfide dimethyl
  • Disulfide, dimethyl
  • DMDS
  • DMTS
  • Methyl disulfide
  • Methyl trisulfide
  • Methyldisulfanylmethane
  • Methyldisulfide
  • Methyldithiomethane
  • Sulfa-hitech
  • Trisulfide, dimethyl
  • (Methyltrisulphanyl)methane
  • 1,3-Dimethyltrisulfane (acd/name 4.0)
  • CH3SSSCH3
  • Sulfa-hitech 0382
  • Dimethyltrisulphide
CAS number3658-80-8
WeightAverage: 126.264
Monoisotopic: 125.963162262
InChI KeyYWHLKYXPLRWGSE-UHFFFAOYSA-N
InChIInChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
IUPAC Namedimethyltrisulfane
Traditional IUPAC Namedimethyl trisulfide
Chemical FormulaC2H6S3
SMILESCSSSC
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 Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-85 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogP1.77 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.2 g/LALOGPS
logP1.26ALOGPS
logP1.94ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.9 m³·mol⁻¹ChemAxon
Polarizability12.46 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-8900000000-51e17f5b584d2fdfd191JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-8900000000-51e17f5b584d2fdfd191JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-037f42abb3957558d4e7JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-61231e5b160f22dd1c56JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9800000000-eb790025dc00755388c6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-f4c5d73c87f08fa91de0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-5e8315171f233d541f39JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-9400000000-793416ef4f3539a79906JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-48ed295af11468ac4ccbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9400000000-e613f769a7029426976eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-387982f94fea0aab542bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-c6b3a8b5e85e7e221ef6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-46805203bee461064225JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9000000000-40243fb3cada14f287f8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1d58e6810a052e42af36JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-004j-9400000000-4e5c63061823b6b4c4ccJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID4608
HMDB IDHMDB05879
Pubchem Compound ID12232
Kegg IDC08371
ChemSpider ID18219
FOODB IDFDB012458
Wikipedia IDDimethyl trisulfide
BioCyc IDNot Available