Summary

IMPPAT Phytochemical identifier: IMPHY017697

Phytochemical name: 2-Methylbenzo[b]thiophene

Synonymous chemical names:
methylbenzothiophene

External chemical identifiers:
CID:70952, ZINC:ZINC000001561920, SureChEMBL:SCHEMBL12417, MolPort-000-861-793

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Chemical structure information

SMILES:
Cc1cc2c(s1)cccc2

InChI:
InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3

InChIKey:
BLZKSRBAQDZAIX-UHFFFAOYSA-N

DeepSMILES:
Cccccs5)cccc6

Functional groups:
csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2sccc2c1

Scaffold Graph/Node level:
C1CCC2SCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiophenes

ClassyFire Subclass: 1-benzothiophenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.595

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Chemical structure download