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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:03 UTC
Update Date2023-02-21 17:22:55 UTC
HMDB IDHMDB0032978
Secondary Accession Numbers
  • HMDB32978
Metabolite Identification
Common Name2,4-Dimethylthiophene
Description2,4-Dimethylthiophene 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. 2,4-Dimethylthiophene has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), green onion, garden onion (var.), onion-family vegetables, and welsh onions (Allium fistulosum). This could make 2,4-dimethylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethylthiophene.
Structure
Data?1677000175
Synonyms
ValueSource
2,4-Dimethyl-thiopheneHMDB
Chemical FormulaC6H8S
Average Molecular Weight112.193
Monoisotopic Molecular Weight112.034670946
IUPAC Name2,4-dimethylthiophene
Traditional Namethiophene, 2,4-dimethyl-
CAS Registry Number638-00-6
SMILES
CC1=CC(C)=CS1
InChI Identifier
InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
InChI KeyCPULIKNSOUFMPL-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point139.00 to 141.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility351.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.595 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.69ALOGPS
logP2.91ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.26 m³·mol⁻¹ChemAxon
Polarizability12.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.01131661259
DarkChem[M-H]-116.17531661259
DeepCCS[M+H]+127.03130932474
DeepCCS[M-H]-125.13430932474
DeepCCS[M-2H]-160.87730932474
DeepCCS[M+Na]+135.42130932474
AllCCS[M+H]+117.032859911
AllCCS[M+H-H2O]+112.032859911
AllCCS[M+NH4]+121.632859911
AllCCS[M+Na]+123.032859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-123.932859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DimethylthiopheneCC1=CC(C)=CS11184.9Standard polar33892256
2,4-DimethylthiopheneCC1=CC(C)=CS1868.9Standard non polar33892256
2,4-DimethylthiopheneCC1=CC(C)=CS1880.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-8900000000-2af1cdd9c2aa0de2c3e52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethylthiophene 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 - 2,4-Dimethylthiophene 10V, Positive-QTOFsplash10-03di-0900000000-aa6dba10672976d3100a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Positive-QTOFsplash10-03di-0900000000-53a7e8d2a63a7e7f25622016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Positive-QTOFsplash10-014i-9000000000-f7ff5124c3be41fb45562016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 10V, Negative-QTOFsplash10-03di-0900000000-55bbc738482c20e96dde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Negative-QTOFsplash10-03di-4900000000-6aff3d3e662d0ea52ca02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Negative-QTOFsplash10-00xr-9000000000-c68bb015e042fa8a19e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 10V, Negative-QTOFsplash10-03di-2900000000-5ccb0571b6f428eda2fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Negative-QTOFsplash10-03di-2900000000-cc82c1f0312096868ef12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Negative-QTOFsplash10-03di-7900000000-cf11c94c897188670fc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 10V, Positive-QTOFsplash10-03di-4900000000-32df672f927222e406762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 20V, Positive-QTOFsplash10-00di-9200000000-e7328d955c26ee991d8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylthiophene 40V, Positive-QTOFsplash10-00y3-9000000000-7946df7d4aad81d2ae3f2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010965
KNApSAcK IDNot Available
Chemspider ID31596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34296
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1574311
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.. .