Summary

IMPPAT Phytochemical identifier: IMPHY001445

Phytochemical name: Thiiranebutanenitrile

Synonymous chemical names:
1-cyano-45-epithiopentane, nitrile thiiranebutanoic acid

External chemical identifiers:
CID:148822

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Chemical structure information

SMILES:
N#CCCCC1CS1

InChI:
InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2

InChIKey:
GWYOVZVXBRVBBE-UHFFFAOYSA-N

DeepSMILES:
N#CCCCCCS3

Functional groups:
CC#N, CC1CS1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CS1

Scaffold Graph/Node level:
C1CS1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Thiiranes

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.116

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Chemical structure download