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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2018-05-20 00:12:16 UTC
HMDB IDHMDB0032425
Secondary Accession Numbers
  • HMDB32425
Metabolite Identification
Common Name2-(Methylthio)ethanol
Description2-Methylthio-ethanol, also known as S-methylmercaptoethanol, 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 soluble (in water) and an extremely weak acidic (essentially neutral) compound (based on its pKa). 2-Methylthio-ethanol has been primarily detected in feces. Within the cell, 2-methylthio-ethanol is primarily located in the cytoplasm. 2-Methylthio-ethanol exists in all eukaryotes, ranging from yeast to humans. 2-Methylthio-ethanol can be biosynthesized from mercaptoethanol. 2-Methylthio-ethanol has a meaty and sulfurous taste.
Structure
Thumb
Synonyms
ValueSource
1-Hydroxy-2-(methylthio)-ethaneChEBI
2-Hydroxyethyl methyl sulfideChEBI
2-MethylmercaptoethanolChEBI
beta-(methylthio)EthanolChEBI
beta-Hydroxyethyl methyl sulfideChEBI
beta-MethylmercaptoethanolChEBI
Hydroxyethyl methyl sulfideChEBI
Methyl 2-hydroxyethyl sulfideChEBI
MethylthioethanolChEBI
S-MethylmercaptoethanolChEBI
2-Hydroxyethyl methyl sulphideGenerator
b-(methylthio)EthanolGenerator
β-(methylthio)ethanolGenerator
b-Hydroxyethyl methyl sulfideGenerator
b-Hydroxyethyl methyl sulphideGenerator
beta-Hydroxyethyl methyl sulphideGenerator
β-hydroxyethyl methyl sulfideGenerator
β-hydroxyethyl methyl sulphideGenerator
b-MethylmercaptoethanolGenerator
β-methylmercaptoethanolGenerator
Hydroxyethyl methyl sulphideGenerator
Methyl 2-hydroxyethyl sulphideGenerator
2-(methylmercapto)EthanolHMDB
2-(Methylsulfanyl)ethanolHMDB
2-(methylthio)-EthanolHMDB
2-MethyIthioethanolHMDB
2-Methylsulfanyl-ethanolHMDB
MethylmercaptoethanolHMDB
Chemical FormulaC3H8OS
Average Molecular Weight92.16
Monoisotopic Molecular Weight92.029585568
IUPAC Name2-(methylsulfanyl)ethan-1-ol
Traditional Name2-(methylthio)ethanol
CAS Registry Number5271-38-5
SMILES
CSCCO
InChI Identifier
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
InChI KeyWBBPRCNXBQTYLF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-66f2103dca58663d03beView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-6819d755c65ba4dc4dd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-bd10fe52ce0bd1c4c733View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002g-9000000000-928c1e53f1d0ec1fb9baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9000000000-cbb33698ecabe8590735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-2e5f9370fce39a5bc431View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9000000000-96f50c1abf923f3b0525View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-93404944d1699f2fe8e3View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009868
KNApSAcK IDNot Available
Chemspider ID71259
KEGG Compound IDNot Available
BioCyc IDCPD-7677
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78925
PDB IDNot Available
ChEBI ID63861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .