Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004777

Phytochemical name: Allyl thiocyanate

Synonymous chemical names:
allyl thiocyanate, allylthiocyanate, allyl-thiocyanate, 3-thiocyanato-1-propene

External chemical identifiers:
CID:CID_69816, SureChEMBL:SCHEMBL502289, MolPort-006-112-366

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Chemical structure information

SMILES:
C=CCSC#N

InChI:
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2

InChIKey:
IFVYHJRLWCUVBB-UHFFFAOYSA-N

DeepSMILES:
C=CCSC#N

Functional groups:
C=CC, CSC#N

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Allyl sulfur compounds

NP-Likeness score: -0.268

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Chemical structure download