Summary

IMPPAT Phytochemical identifier: IMPHY012039

Phytochemical name: Dibenzothiophene

Synonymous chemical names:
dibenzothiophene

External chemical identifiers:
CID:3023, ChEMBL:CHEMBL219828, ChEBI:23681, ZINC:ZINC000001482032, FDASRS:Z3D4AJ1R48, SureChEMBL:SCHEMBL13294, MolPort-000-153-847

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Chemical structure information

SMILES:
c1ccc2c(c1)sc1c2cccc1

InChI:
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

InChIKey:
IYYZUPMFVPLQIF-UHFFFAOYSA-N

DeepSMILES:
cccccc6)scc5cccc6

Functional groups:
csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)sc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)SC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiophenes

ClassyFire Subclass: Dibenzothiophenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.953

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Chemical structure download