3-(2-FUROYLTHIO)-2,5-DIMETHYLFURAN (CHEM005794)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:38 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005794
Identification
Common Name3-(2-FUROYLTHIO)-2,5-DIMETHYLFURAN
ClassSmall Molecule
DescriptionS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a flavouring agent with hydrolysed vegetable-type aroma and flavour.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC11H10O3S
Average Molecular Mass222.260 g/mol
Monoisotopic Mass222.035 g/mol
CAS Registry Number55764-31-3
IUPAC Name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
Traditional Name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
SMILESCC1=CC(SC(=O)C2=CC=CO2)=C(C)O1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9310000000-3f38a97f7bea2d4f033dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1690000000-2a1d79e465193537a803Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-5790000000-94e353e342dc278bac4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9300000000-5558a425a68ff28e0030Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0490000000-293c2455ab11327fca2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g4l-8960000000-9cb253bb696b5efa7c97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-cdcf0e0a7f805e3a96adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-9820000000-78c47cb2e4a2b177a69dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9300000000-d33e4db67f67e0c1eb64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9300000000-ac14216cb86683326aa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-325c53b5cb878354ab49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-a44c4c02db9e4b972019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvv-9000000000-bdc82088cafb245178d5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039585
FooDB IDFDB019210
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55942
ChEBI ID166537
PubChem Compound ID62106
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.