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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:16 UTC
Update Date2019-07-23 06:30:40 UTC
HMDB IDHMDB0039800
Secondary Accession Numbers
  • HMDB39800
Metabolite Identification
Common Name5-Methyl-2-furanmethanethiol
Description5-Methyl-2-furanmethanethiol is found in cereals and cereal products. Cysteine-derived Maillard product. 5-Methyl-2-furanmethanethiol is a constituent of coffee, roasted sesame and yeast-extract volatiles.
Structure
Data?1563863440
Synonyms
ValueSource
(5-Methyl-2-furyl)methanethiolHMDB
2-(Mercaptomethyl)-5-methylfuranHMDB
2-Methyl-5-thiomethylfuranHMDB
5-Methyl-2-furfurylmercaptanHMDB
5-Methyl-2-furfurylthiolHMDB
5-Methylfurfuryl mercaptanHMDB
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC Name(5-methylfuran-2-yl)methanethiol
Traditional Name(5-methylfuran-2-yl)methanethiol
CAS Registry Number59303-05-8
SMILES
CC1=CC=C(CS)O1
InChI Identifier
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
InChI KeyMGLMZOFGBDYNMH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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 Solubility0.17 g/LALOGPS
logP2.07ALOGPS
logP1.56ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability14.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9200000000-da48b4d1b8f306bd513dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-9aecf5a00fb4df712592JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9800000000-e8d8a776b46a3b1c9785JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uea-9100000000-c5e3d37dcaed7587b226JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-73aa60f630af85359fa2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9700000000-3457732c2321bd55879dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uyl-9000000000-25e5abc6fc3a4c9b2d35JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019450
KNApSAcK IDNot Available
Chemspider ID455235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521873
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .