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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:30 UTC
Update Date2023-02-21 17:27:48 UTC
HMDB IDHMDB0040164
Secondary Accession Numbers
  • HMDB40164
Metabolite Identification
Common Name4-Methyldibenzothiophene
Description4-Methyldibenzothiophene belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene ring. Based on a literature review a significant number of articles have been published on 4-Methyldibenzothiophene.
Structure
Thumb
Synonyms
ValueSource
(2-Hydroxypropyl)ammonium nitriteHMDB
1-Methyl-dibenzothiopheneHMDB
4-Methyl-dibenzothiopheneHMDB
4-methyldibenzo[b,D]ThiopheneHMDB
dibenzo[b]Thiophene, 1-methylHMDB
Chemical FormulaC13H10S
Average Molecular Weight198.283
Monoisotopic Molecular Weight198.05032101
IUPAC Name6-methyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional Name6-methyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
CAS Registry Number7372-88-5
SMILES
CC1=C2SC3=CC=CC=C3C2=CC=C1
InChI Identifier
InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
InChI KeyNICUQYHIOMMFGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiophenes
Sub ClassDibenzothiophenes
Direct ParentDibenzothiophenes
Alternative Parents
Substituents
  • Dibenzothiophene
  • 1-benzothiophene
  • Benzenoid
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point66.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019873
KNApSAcK IDNot Available
Chemspider ID28202
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30364
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120051
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.. .