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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:51 UTC
Update Date2022-03-07 02:55:12 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 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.
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point124.00 to 125.00 °C. @ 6.00 mm HgThe Good Scents Company Information System
Water Solubility12.94 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.088 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.22131661259
DarkChem[M-H]-146.86331661259
DeepCCS[M+H]+157.07730932474
DeepCCS[M-H]-153.59330932474
DeepCCS[M-2H]-190.33730932474
DeepCCS[M+Na]+165.87530932474
AllCCS[M+H]+144.132859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-151.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioateCC(C)CC(=O)SC1=C(C)OC(C)=C11882.3Standard polar33892256
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioateCC(C)CC(=O)SC1=C(C)OC(C)=C11426.6Standard non polar33892256
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioateCC(C)CC(=O)SC1=C(C)OC(C)=C11451.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9600000000-b3f84a5405fc9b270e052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Positive-QTOFsplash10-01t9-2940000000-4869c3cf256e32248c772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Positive-QTOFsplash10-0005-9720000000-70ecc300abd53f2e47922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Positive-QTOFsplash10-000i-9200000000-1f378596a55910a0ed512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Negative-QTOFsplash10-01t9-4940000000-f37e1464aa83ceb371452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Negative-QTOFsplash10-057i-9600000000-32b4ff437fc962a3ddc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Negative-QTOFsplash10-015c-9100000000-d0e096f1f835b6bbb4f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Positive-QTOFsplash10-004l-7910000000-c706a975f5dd90b545112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Positive-QTOFsplash10-004r-8900000000-656eeefca05c8f132ec72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Positive-QTOFsplash10-00mp-9200000000-71ea3bae5ae440c0b8ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Negative-QTOFsplash10-004i-0910000000-d1c536f27ef5492dbc8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Negative-QTOFsplash10-003r-8900000000-6ce6cea27bf4fb7897762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Negative-QTOFsplash10-014l-9100000000-305eec6480d28af698612021-09-22Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1036451
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.. .