Summary

IMPPAT Phytochemical identifier: IMPHY000690

Phytochemical name: Thiiranepropanenitrile

Synonymous chemical names:
1-cyano-3,4-epithiobutane, 1-cyano-34-epithiobutane, nitrile-thiiranepropanic acid

External chemical identifiers:
CID:100582, SureChEMBL:SCHEMBL3500243

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Chemical structure information

SMILES:
N#CCCC1CS1

InChI:
InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2

InChIKey:
ZAGXORSINWAUSP-UHFFFAOYSA-N

DeepSMILES:
N#CCCCCS3

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: -0.384

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Chemical structure download