Showing metabocard for 2-Methylthiophene (BMDB0063677)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:45:50 UTC
Update Date2020-06-04 20:41:11 UTC
BMDB IDBMDB0063677
Secondary Accession Numbers
  • BMDB63677
Metabolite Identification
Common Name2-Methylthiophene
Description2-Methylthiophene, also known as 2-thiotolene, 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-Methylthiophene exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a significant number of articles have been published on 2-Methylthiophene.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-MethylthiacyclopentadieneChEBI
2-MethylthiophenChEBI
2-ThiotoleneChEBI
a-ThiotoleneHMDB
Chemical FormulaC5H6S
Average Molecular Weight98.166
Monoisotopic Molecular Weight98.019020882
IUPAC Name2-methylthiophene
Traditional Name2-methylthiophene
CAS Registry NumberNot Available
SMILES
CC1=CC=CS1
InChI Identifier
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
InChI KeyXQQBUAPQHNYYRS-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
StatusExpected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.3ALOGPS
logP2.4ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.22 m³·mol⁻¹ChemAxon
Polarizability10.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0033118
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011118
KNApSAcK IDNot Available
Chemspider ID21168808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylthiophene
METLIN IDNot Available
PubChem Compound11126
PDB IDNot Available
ChEBI ID141567
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available