Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001841

Phytochemical name: Thiiraneacetonitrile

Synonymous chemical names:
nitrile-thiiraneacetic acid, 1-cyano-2,3-epithiopropane

External chemical identifiers:
CID:CID_148821, SureChEMBL:SCHEMBL3671571

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Chemical structure information

SMILES:
C(C#N)C1CS1

InChI:
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2

InChIKey:
BKIZJNMVTRYGSW-UHFFFAOYSA-N

DeepSMILES:
CC#N))CCS3

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

ClassyFire Subclass: Epithionitriles

NP-Likeness score: -0.311

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Chemical structure download