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
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:20 UTC
Update Date2019-07-23 06:30:02 UTC
HMDB IDHMDB0039585
Secondary Accession Numbers
  • HMDB39585
Metabolite Identification
Common NameS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
DescriptionS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a flavouring agent with hydrolysed vegetable-type aroma and flavour.
Structure
Data?1563863402
Synonyms
ValueSource
2,5-Dimethyl-3-(2-thiofuroyl)furanHMDB
2,5-Dimethyl-3-thiofuroylfuranHMDB
2-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) esterHMDB
3(2-furoylthio)-2,5-DimethylfuranHMDB
3-(2-furoylthio)-2,5-DimethylfuranHMDB
S-(2,5-Dimethyl-3-furyl) thio-2-furoateHMDB
Chemical FormulaC11H10O3S
Average Molecular Weight222.26
Monoisotopic Molecular Weight222.035064876
IUPAC Name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
Traditional Name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
CAS Registry Number55764-31-3
SMILES
CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1
InChI Identifier
InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3
InChI KeyIHJDHYVSIRCWIT-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
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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 Solubility0.059 g/LALOGPS
logP2.61ALOGPS
logP2.71ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.51 m³·mol⁻¹ChemAxon
Polarizability23.15 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0002-9310000000-3f38a97f7bea2d4f033dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1690000000-2a1d79e465193537a803JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-5790000000-94e353e342dc278bac4fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9300000000-5558a425a68ff28e0030JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0490000000-293c2455ab11327fca2cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g4l-8960000000-9cb253bb696b5efa7c97JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-cdcf0e0a7f805e3a96adJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019210
KNApSAcK IDNot Available
Chemspider ID55942
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62106
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .