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Identification
YMDB IDYMDB01590
Name2-Methylthio-ethanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-(Methylthio)ethanol, also known as 2-methylmercaptoethanol or 2-(methylsulfanyl)ethanol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 2-(Methylthio)ethanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • 1-Hydroxy-2-(methylthio)-ethane
  • 2-(Methylsulfanyl)ethanol
  • 2-(Methylthio)ethanol
  • 2-Hydroxyethyl methyl sulfide
  • 2-MethyIthioethanol
  • 2-Methylmercaptoethanol
  • beta-(Methylthio)ethanol
  • beta-Hydroxyethyl methyl sulfide
  • beta-Methylmercaptoethanol
  • Hydroxyethyl methyl sulfide
  • Methyl 2-hydroxyethyl sulfide
  • S-Methylmercaptoethanol
  • Methylthioethanol
  • 2-Hydroxyethyl methyl sulphide
  • b-(Methylthio)ethanol
  • Β-(methylthio)ethanol
  • b-Hydroxyethyl methyl sulfide
  • b-Hydroxyethyl methyl sulphide
  • beta-Hydroxyethyl methyl sulphide
  • Β-hydroxyethyl methyl sulfide
  • Β-hydroxyethyl methyl sulphide
  • b-Methylmercaptoethanol
  • Β-methylmercaptoethanol
  • Hydroxyethyl methyl sulphide
  • Methyl 2-hydroxyethyl sulphide
  • 2-(Methylmercapto)ethanol
  • 2-(Methylthio)-ethanol
  • 2-Methylsulfanyl-ethanol
  • Methylmercaptoethanol
CAS number5271-38-5
WeightAverage: 92.16
Monoisotopic: 92.029585568
InChI KeyWBBPRCNXBQTYLF-UHFFFAOYSA-N
InChIInChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
IUPAC Name2-(methylsulfanyl)ethan-1-ol
Traditional IUPAC Name2-(methylthio)ethanol
Chemical FormulaC3H8OS
SMILESCSCCO
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility79.2 g/LALOGPS
logP-0.16ALOGPS
logP0.27ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.39 m³·mol⁻¹ChemAxon
Polarizability10.2 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)splash10-03dm-9000000000-72514bd7603ac40929c9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c9JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-66f2103dca58663d03beJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-6819d755c65ba4dc4dd0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-bd10fe52ce0bd1c4c733JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002g-9000000000-928c1e53f1d0ec1fb9baJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9000000000-cbb33698ecabe8590735JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-2e5f9370fce39a5bc431JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9000000000-96f50c1abf923f3b0525JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-93404944d1699f2fe8e3JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID63861
HMDB IDHMDB0032425
Pubchem Compound ID78925
Kegg IDNot Available
ChemSpider ID71259
FOODB IDFDB009868
Wikipedia IDNot Available
BioCyc IDNot Available