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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
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