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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:51 UTC
Update Date2019-07-23 06:23:05 UTC
HMDB IDHMDB0037153
Secondary Accession Numbers
  • HMDB37153
Metabolite Identification
Common NameS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
DescriptionS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate, also known as 2,5-dimethyl-3-(thioisovaleryl)furan or 3-(isovalerylthio)-2,5-dimethylfuran, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is a flavouring agent. S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is a roasted.
Structure
Data?1563862985
Synonyms
ValueSource
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioic acidGenerator
2,5-Dimethyl-3-(thioisovaleryl)furanHMDB
2,5-Dimethyl-3-thioisovaleryl furanHMDB
2,5-Dimethyl-3-thioisovalerylfuranHMDB
3-(Isovalerylthio)-2,5-dimethylfuranHMDB
FEMA 3482HMDB
Isovaleric acid, thio-, S-2,5-dimethyl-3-furyl esterHMDB
S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioateHMDB
S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioateHMDB
S-(2,5-Dimethyl-3-furyl) thioisovalerateHMDB
1-[(2,5-Dimethylfuran-3-yl)sulphanyl]-3-methylbutan-1-oneGenerator
Chemical FormulaC11H16O2S
Average Molecular Weight212.309
Monoisotopic Molecular Weight212.087100446
IUPAC Name1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
Traditional Name1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
CAS Registry Number55764-28-8
SMILES
CC(C)CC(=O)SC1=C(C)OC(C)=C1
InChI Identifier
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3
InChI KeyXFNLWIPNTYNNJX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Fatty acyl thioester
  • Furan
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.05 g/LALOGPS
logP3.09ALOGPS
logP3.03ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.22 m³·mol⁻¹ChemAxon
Polarizability23.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9600000000-b3f84a5405fc9b270e05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-2940000000-4869c3cf256e32248c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9720000000-70ecc300abd53f2e4792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9200000000-1f378596a55910a0ed51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-4940000000-f37e1464aa83ceb37145Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-9600000000-32b4ff437fc962a3ddc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015c-9100000000-d0e096f1f835b6bbb4f0Spectrum
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
FooDB IDFDB016148
KNApSAcK IDNot Available
Chemspider ID37932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41570
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .