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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:15:34 UTC
Update Date2017-10-23 19:10:10 UTC
HMDB IDHMDB0041566
Secondary Accession Numbers
  • HMDB41566
Metabolite Identification
Common Name2-Methyl-5-(methylthio)furan
Description2-Methyl-5-(methylthio)furan is found in coffee and coffee products. 2-Methyl-5-(methylthio)furan is a constituent of roasted coffee aroma. 2-Methyl-5-(methylthio)furan is a flavouring agent.
Structure
Thumb
Synonyms
ValueSource
2-Methyl-5-(methylsulfanyl)furanHMDB
2-Methyl-5-(methylthio)-furanHMDB
2-Methyl-5-(methylthio)furan, 9ciHMDB
2-Methyl-5-methylthiofuranHMDB
FEMA 3366HMDB
Methyl 5-methylfuryl sulfideHMDB
Chemical FormulaC6H8OS
Average Molecular Weight128.19
Monoisotopic Molecular Weight128.029586052
IUPAC Name2-methyl-5-(methylsulfanyl)furan
Traditional Name2-methyl-5-(methylsulfanyl)furan
CAS Registry Number13678-59-6
SMILES
CSC1=CC=C(C)O1
InChI Identifier
InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3
InChI KeyRESBOJMQOGJOMW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkylarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAlkylarylthioethers
Direct ParentAlkylarylthioethers
Alternative Parents
Substituents
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

Source:

Role

Biological role:

Industrial application:

  Food and nutrition:

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 Solubility0.76 g/LALOGPS
logP2.16ALOGPS
logP2.03ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.73 m³·mol⁻¹ChemAxon
Polarizability14.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h00-9600000000-3167f0686d2db8376784View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-7832fdba10c511e54c5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-9800000000-688ba44e7e4fa4d115d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9000000000-67a5d7fde336902e2680View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9500000000-c7a8db3aa7f361316614View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-09f7d5dfacb492852477View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-76d311994a7992a4faa5View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB021556
KNApSAcK IDNot Available
Chemspider ID55562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61657
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.. .