Summary

IMPPAT Phytochemical identifier: IMPHY006302

Phytochemical name: 3-Methyl-5-phenylisothiazole

Synonymous chemical names:
3-methyl-5-phenyl-isothiazole

External chemical identifiers:
CID:600269, SureChEMBL:SCHEMBL8113541, MolPort-019-738-098

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Chemical structure information

SMILES:
Cc1nsc(c1)c1ccccc1

InChI:
InChI=1S/C10H9NS/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3

InChIKey:
UAHWBAYZJSQQJY-UHFFFAOYSA-N

DeepSMILES:
Ccnscc5)cccccc6

Functional groups:
cnsc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccns2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCNS2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.245

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Chemical structure download