Summary

IMPPAT Phytochemical identifier: IMPHY017102

Phytochemical name: 3-Methyl-2-cyclopentene-1-thione

Synonymous chemical names:
3-methylcyclopent-2-ene-1-thione

External chemical identifiers:
CID:14252428

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Chemical structure information

SMILES:
CC1=CC(=S)CC1

InChI:
InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

InChIKey:
JBWUENDATZQNBX-UHFFFAOYSA-N

DeepSMILES:
CC=CC=S)CC5

Functional groups:
CC1=CC(=S)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=C1C=CCC1

Scaffold Graph/Node level:
SC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Thiocarbonyl compounds

ClassyFire Subclass: Thioketones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 0.616

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Chemical structure download