Record Information
Version1.0
Creation date2010-04-08 22:08:31 UTC
Update date2018-05-28 23:22:31 UTC
Primary IDFDB009314
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Dimethyl-3-furanthiol acetate
DescriptionIt is used as a food additive .
CAS Number55764-22-2
Structure
Thumb
Synonyms
SynonymSource
1-[(2,5-Dimethylfuran-3-yl)sulphanyl]ethan-1-oneGenerator
Ethanethioic acid, S-(2,5-dimethyl-3-furanyl) esterHMDB
S-(2,5-Dimethyl-3-furyl) ethanethioateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.76ALOGPS
logP1.59ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.45 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O2S
IUPAC name1-[(2,5-dimethylfuran-3-yl)sulfanyl]ethan-1-one
InChI IdentifierInChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3
InChI KeyLULNJORVPBVGRB-UHFFFAOYSA-N
Isomeric SMILESCC(=O)SC1=C(C)OC(C)=C1
Average Molecular Weight170.229
Monoisotopic Molecular Weight170.040150254
Classification
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
  • Furan
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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, Positivesplash10-004i-5900000000-330b1679df8e29d2d2dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-1900000000-fd81cd11763c947af045View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmj-3900000000-d2bae93c5d76d4c734bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9100000000-16e3ca461244a108c0b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-cfca75aef71a77614abdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-7c4a09f22ccebedc1db0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-35ce52e8b9499547f449View in MoNA
ChemSpider ID97803
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID108764
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32234
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID987
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1428191
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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