Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2018-01-23 19:13:23 UTC
Primary IDFDB010967
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4-Dimethylthiophene
DescriptionOdorant used in food flavouring. 3,4-Dimethylthiophene is found in garden onion.
CAS Number632-15-5
Structure
Thumb
Synonyms
SynonymSource
3,4-Dimethyl-thiopheneHMDB
Thiophene, 3,4-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.69ALOGPS
logP2.78ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.25 m³·mol⁻¹ChemAxon
Polarizability12.68 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8S
IUPAC name3,4-dimethylthiophene
InChI IdentifierInChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
InChI KeyGPSFYJDZKSRMKZ-UHFFFAOYSA-N
Isomeric SMILESCC1=CSC=C1C
Average Molecular Weight112.193
Monoisotopic Molecular Weight112.034670946
Classification
Description belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • 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 CompositionC 64.23%; H 7.19%; S 28.58%DFC
Melting PointNot Available
Boiling PointBp 144°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.01DFC
Refractive Indexn20D 1.5212DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-6900000000-90ef9f380fdc17b6fb5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-9f1c794c2d71bca46683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-5de3987810196b4450bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-b307e1263a686bd38223View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-94dddff22e6c2bddfc1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-0f8fb9b83046603956bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9100000000-2386f78574575bb63b3cView in MoNA
ChemSpider ID71421
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID79089
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32980
CRC / DFC (Dictionary of Food Compounds) IDFWX61-C:FWX61-C
EAFUS ID1039
Dr. Duke ID3,4-DIMETHYLTHIOPHENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).