Record Information
Version1.0
Creation date2010-04-08 22:08:50 UTC
Update date2018-05-28 23:26:09 UTC
Primary IDFDB009868
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Methylthio)ethanol
DescriptionIt is used as a food additive .
CAS Number5271-38-5
Structure
Thumb
Synonyms
SynonymSource
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
β-(methylthio)ethanolbiospider
β-hydroxyethyl methyl sulfidebiospider
β-methylmercaptoethanolbiospider
2-(methylthio)-EthanolHMDB
2-methylsulfanyl-ethanolbiospider
b-(methylthio)EthanolGenerator
beta-(methylthio)EthanolChEBI
Beta-hydroxyethyl methyl sulfidebiospider
Ethanol, 2-(methylthio)-biospider
S-methylmercaptoethanolbiospider
β-(methylthio)ethanolGenerator
β-hydroxyethyl methyl sulfideGenerator
β-hydroxyethyl methyl sulphideGenerator
β-methylmercaptoethanolGenerator
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
Chemical FormulaC3H8OS
IUPAC name2-(methylsulfanyl)ethan-1-ol
InChI IdentifierInChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
InChI KeyWBBPRCNXBQTYLF-UHFFFAOYSA-N
Isomeric SMILESCSCCO
Average Molecular Weight92.16
Monoisotopic Molecular Weight92.029585568
Classification
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
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
ChemSpider ID71259
ChEMBL IDCHEMBL277871
KEGG Compound IDNot Available
Pubchem Compound ID78925
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32425
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2526
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047401
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference