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Record Information
Version1.0
Creation Date2016-05-19 01:31:52 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004000
Identification
Common NameMethanethiol
ClassSmall Molecule
DescriptionMethanethiol, also known as methylmercaptan or CH3SH, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Methanethiol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Methanethiol exists in all living species, ranging from bacteria to humans.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • OSHA Hazardous Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
MethylmercaptanChEBI
CH3SHHMDB
Mercaptan methyliqueHMDB
MercaptomethaneHMDB
MethanethioleHMDB
MethanthiolHMDB
MethvtioloHMDB
Methyl mercaptanHMDB
Methyl sulfhydrateHMDB
Methyl thioalcoholHMDB
MethylmercaptaanHMDB
MetilmercaptanoHMDB
ThiomethaneHMDB
ThiomethanolHMDB
Methylmercaptan, lead (2+) saltHMDB
MethanethiolateHMDB
Methylmercaptan, sodium saltHMDB
Methylmercaptan, mercury (2+) saltHMDB
Chemical FormulaCH4S
Average Molecular Mass48.107 g/mol
Monoisotopic Mass48.003 g/mol
CAS Registry Number74-93-1
IUPAC Namemethanethiol
Traditional Namemethanethiol
SMILESCS
InChI IdentifierInChI=1S/CH4S/c1-2/h2H,1H3
InChI KeyLSDPWZHWYPCBBB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility20 g/LALOGPS
logP0.73ALOGPS
logP0.84ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)10.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.24 m³·mol⁻¹ChemAxon
Polarizability5.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0002-9000000000-8d72d46dca582778b7e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 7V, positivesplash10-0002-9000000000-d9ea435a547323998051View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-d6688241d1bd9d04eb37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-d6688241d1bd9d04eb37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-d6688241d1bd9d04eb37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-56912dcbda83e96bbb38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-56912dcbda83e96bbb38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-56912dcbda83e96bbb38View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-53d9f1ccbdb100d7320dView in MoNA
1D NMR1H NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0003227
FooDB IDFDB011886
Phenol Explorer IDNot Available
KNApSAcK IDC00001258
BiGG IDNot Available
BioCyc IDCPD-7671
METLIN ID3204
PDB IDNot Available
Wikipedia LinkMethanethiol
Chemspider ID855
ChEBI ID16007
PubChem Compound ID878
Kegg Compound IDC00409
YMDB IDYMDB00062
ECMDB IDM2MDB005115
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Vazquez-Landaverde PA, Torres JA, Qian MC: Quantification of trace volatile sulfur compounds in milk by solid-phase microextraction and gas chromatography-pulsed flame photometric detection. J Dairy Sci. 2006 Aug;89(8):2919-27. doi: 10.3168/jds.S0022-0302(06)72564-4.
2. Walker V, Mills GA, Fortune PM, Wheeler R: Neonatal encephalopathy with a pungent body odour. Arch Dis Child Fetal Neonatal Ed. 1997 Jul;77(1):F65-6.
3. Suarez F, Springfield J, Furne J, Levitt M: Differentiation of mouth versus gut as site of origin of odoriferous breath gases after garlic ingestion. Am J Physiol. 1999 Feb;276(2 Pt 1):G425-30.
4. Jiang T, Suarez FL, Levitt MD, Nelson SE, Ziegler EE: Gas production by feces of infants. J Pediatr Gastroenterol Nutr. 2001 May;32(5):534-41.
5. Yaegaki K, Sanada K: Volatile sulfur compounds in mouth air from clinically healthy subjects and patients with periodontal disease. J Periodontal Res. 1992 Jul;27(4 Pt 1):233-8.
6. Suarez FL, Furne J, Springfield J, Levitt MD: Failure of activated charcoal to reduce the release of gases produced by the colonic flora. Am J Gastroenterol. 1999 Jan;94(1):208-12.
7. Jonski G, Young A, Waler SM, Rolla G: Insoluble zinc, cupric and tin pyrophosphates inhibit the formation of volatile sulphur compounds. Eur J Oral Sci. 2004 Oct;112(5):429-32.
8. Hayward NJ, Jeavons TH, Nicholson AJ, Thornton AG: Development of specific tests for rapid detection of Escherichia coli and all species of Proteus in urine. J Clin Microbiol. 1977 Sep;6(3):195-201.
9. Johnson PW, Lancero H: Function of gingival fibroblasts and periodontal ligament cells in the presence of methyl mercaptan. Quintessence Int. 1999 May;30(5):343-9.