Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2021-10-13 06:23:49 UTC
HMDB IDHMDB0032425
Secondary Accession Numbers
  • HMDB32425
Metabolite Identification
Common Name2-(Methylthio)ethanol
Description2-(Methylthio)ethanol, also known as 2-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 a meaty and sulfurous tasting compound. 2-(Methylthio)ethanol has been detected, but not quantified in, mung beans (Vigna radiata) and soy beans (Glycine max). This could make 2-(methylthio)ethanol a potential biomarker for the consumption of these foods. 2-(Methylthio)ethanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-(Methylthio)ethanol.
Structure
Data?1563862262
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
2-(Methylthio)ethanolChEBI
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
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
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point169.00 to 171.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility136900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.131 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility79.2 g/LALOGPS
logP10(-0.16) g/LALOGPS
logP10(0.27) g/LChemAxon
logS10(-0.07) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.11531661259
DarkChem[M-H]-110.62331661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Methylthio)ethanol,1TMS,#1CSCCO[Si](C)(C)C983.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-(Methylthio)ethanol,1TBDMS,#1CSCCO[Si](C)(C)C(C)(C)C1201.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-(Methylthio)ethanol EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-(Methylthio)ethanol EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)ethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-66f2103dca58663d03be2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)ethanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-6819d755c65ba4dc4dd02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)ethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Positive-QTOFsplash10-0006-9000000000-bd10fe52ce0bd1c4c7332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Positive-QTOFsplash10-002g-9000000000-928c1e53f1d0ec1fb9ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Positive-QTOFsplash10-056r-9000000000-cbb33698ecabe85907352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Negative-QTOFsplash10-0002-9000000000-2e5f9370fce39a5bc4312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Negative-QTOFsplash10-0007-9000000000-96f50c1abf923f3b05252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Negative-QTOFsplash10-0007-9000000000-93404944d1699f2fe8e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Positive-QTOFsplash10-004j-9000000000-48b633b67fce8cb09f9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Positive-QTOFsplash10-01ta-9000000000-9422ef976f1a6b7fa48a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Positive-QTOFsplash10-0002-9000000000-405eff135d5795cc286f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .