Showing Compound Card for 4,9-Dimethylnaphtho (2,3-b) thiophene (CDB005745)

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Record Information
Version1.0
Created at2020-04-27 16:51:30 UTC
Updated at2021-01-04 18:49:13 UTC
CannabisDB IDCDB005745
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4,9-Dimethylnaphtho (2,3-b) thiophene
Description4,9-Dimethylnaphtho (2,3-b) thiophene is a dimethylated derivative of naphtho (2,3-b) thiophene. It belongs to the class of organic compounds known as naphthothiophenes. Naphthothiophenes are compounds containing a naphthalene (or a derivative) fused to thiophene. Thiophene is a heterocyclic compound with the formula C4H4S consisting of a planar five-membered ring. 4,9-Dimethylnaphtho (2,3-b) thiophene is one of several structural isomers of dimethylnaphtho thiophene wherein two methyl groups are substituted at different positions of naphthothiophene. Dimethylnaphtho (2,3-b) thiophenes are found in cannabis smoke. 4,9-Dimethylnaphtho (2,3-b) thiophene is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC14H12S
Average Molecular Weight212.31
Monoisotopic Molecular Weight212.066
IUPAC Name4,9-dimethylnaphtho[2,3-b]thiophene
Traditional Name4,9-dimethylnaphtho[2,3-b]thiophene
CAS Registry NumberNot Available
SMILES
CC1=C2SC=CC2=C(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C14H12S/c1-9-11-5-3-4-6-12(11)10(2)14-13(9)7-8-15-14/h3-8H,1-2H3
InChI KeyVFABQOLTPSBUSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthothiophenes. Naphthothiophenes are compounds containing a naphthalene (or a derivative) fused to thiophene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthothiophenes
Direct ParentNaphthothiophenes
Alternative Parents
Substituents
  • Naphthothiophene
  • 1-benzothiophene
  • Benzothiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
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
logP5.04ALOGPS
logP4.87ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.93 m³·mol⁻¹ChemAxon
Polarizability24.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID531488
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound611415
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available