Summary

IMPPAT Phytochemical identifier: IMPHY015383

Phytochemical name: 4-Methyldibenzothiophene

Synonymous chemical names:
4-methyldibenzothiophene

External chemical identifiers:
CID:30364, ChEBI:173983, ZINC:ZINC000002010941, SureChEMBL:SCHEMBL731864, MolPort-029-887-383

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Chemical structure information

SMILES:
Cc1cccc2c1sc1c2cccc1

InChI:
InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3

InChIKey:
NICUQYHIOMMFGV-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6scc5cccc6

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: -1.359

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Chemical structure download