Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:05 UTC
Primary IDFDB016148
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
DescriptionS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 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 a roasted tasting compound. Based on a literature review very few articles have been published on S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate.
CAS Number55764-28-8
Structure
Thumb
Synonyms
SynonymSource
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
3-(Isovalerylthio)-2,5-dimethylfuranbiospider
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
Chemical FormulaC11H16O2S
IUPAC name1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
InChI IdentifierInChI=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
Isomeric SMILESCC(C)CC(=O)SC1=C(C)OC(C)=C1
Average Molecular Weight212.309
Monoisotopic Molecular Weight212.087100446
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
  • 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.23%; H 7.60%; O 15.07%; S 15.10%DFC
Melting PointNot Available
Boiling PointBp6 124-125°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.03DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9600000000-b3f84a5405fc9b270e05Spectrum
Predicted GC-MSS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-2940000000-4869c3cf256e32248c772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9720000000-70ecc300abd53f2e47922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9200000000-1f378596a55910a0ed512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-4940000000-f37e1464aa83ceb371452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-9600000000-32b4ff437fc962a3ddc32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015c-9100000000-d0e096f1f835b6bbb4f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-7910000000-c706a975f5dd90b545112021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-8900000000-656eeefca05c8f132ec72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mp-9200000000-71ea3bae5ae440c0b8ae2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0910000000-d1c536f27ef5492dbc8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-8900000000-6ce6cea27bf4fb7897762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9100000000-305eec6480d28af698612021-09-22View Spectrum
NMRNot Available
ChemSpider ID37932
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID41570
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37153
CRC / DFC (Dictionary of Food Compounds) IDKOO26-B:KOO26-B
EAFUS ID1038
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036451
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
roasted
  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