Record Information
Version1.0
Creation date2010-04-08 22:14:12 UTC
Update date2015-07-21 06:34:07 UTC
Primary IDFDB019210
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
DescriptionFlavouring agent with hydrolysed vegetable-type aroma and flavour
CAS Number55764-31-3
Structure
Thumb
Synonyms
SynonymSource
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioic acidGenerator
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
[(2,5-Dimethylfuran-3-yl)sulphanyl](furan-2-yl)methanoneGenerator
3(2-furoylthio)-2,5-dimethylfuranbiospider
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
Chemical FormulaC11H10O3S
IUPAC name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
InChI IdentifierInChI=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
Isomeric SMILESCC1=CC(SC(=O)C2=CC=CO2)=C(C)O1
Average Molecular Weight222.26
Monoisotopic Molecular Weight222.035064876
Classification
Description belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid and derivatives
Alternative Parents
Substituents
  • Furoic acid or derivatives
  • Aryl thioether
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.44%; H 4.53%; O 21.60%; S 14.43%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9310000000-3f38a97f7bea2d4f033dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1690000000-2a1d79e465193537a803View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-5790000000-94e353e342dc278bac4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9300000000-5558a425a68ff28e0030View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0490000000-293c2455ab11327fca2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g4l-8960000000-9cb253bb696b5efa7c97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-cdcf0e0a7f805e3a96adView in MoNA
ChemSpider ID55942
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62106
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39585
CRC / DFC (Dictionary of Food Compounds) IDLTZ57-I:LTZ57-I
EAFUS ID1435
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1475701
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference