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Identification
YMDB IDYMDB01436
Namebis-(methylthio)methane
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionBis(methylthio)methane, also known as 2, 4-dithiapentane or bis(methylsulfanyl)methane, belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. Bis(methylthio)methane is possibly neutral.
Structure
Thumb
Synonyms
  • 2, 4-Dithiapentane
  • 2,4-dithiopentane
  • Bis(methylmercapto)methane
  • Bis(methylsulfanyl)methane
  • bis(methylthio)methan
  • Bis(methylthio)methane
  • Formaldehyde dimethyl mercaptal
  • Methane, bis(methylthio)-
  • Methylenebis(methyl sulfide)
  • Thioformaldehyde dimethylacetal
  • Thioformaldehyde dimethylthioacetal
  • 2,4-Dithiapentane
  • Bis(methylthio)-methane
  • Bismethylmercaptomethane
  • Bis[methylmercapto]methane
  • CH3Sch2Sch3
  • Dimethylthiomethane
  • Formaldehyde dimethylmercaptal
  • Methylenebis[methyl sulfide]
  • Bis(methylsulphanyl)methane
CAS number1618-26-4
WeightAverage: 108.226
Monoisotopic: 108.006741636
InChI KeyLOCDPORVFVOGCR-UHFFFAOYSA-N
InChIInChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
IUPAC Namebis(methylsulfanyl)methane
Traditional IUPAC Name2,4-dithiapentane
Chemical FormulaC3H8S2
SMILESCSCSC
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.72 g/LALOGPS
logP1.21ALOGPS
logP1.82ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.01 m³·mol⁻¹ChemAxon
Polarizability12.35 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-9200000000-7c75cafa0c32de95f9baJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-c2a561a16dae256f0727JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-9f7ee5de77bd84846ef4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-7130a435522e48160737JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-9700000000-2ef2159161a621d07dcdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-7900000000-c498cad93f54c3487803JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-15c0cea41425a67983f2JSpectraViewer
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 IDNot Available
HMDB IDHMDB0031317
Pubchem Compound ID15380
Kegg IDNot Available
ChemSpider ID14639
FOODB IDFDB003375
Wikipedia ID2,4-Dithiapentane
BioCyc IDNot Available