Summary

IMPPAT Phytochemical identifier: IMPHY006018

Phytochemical name: 3-Butenyl isothiocyanate

Synonymous chemical names:
3-butenyl* isothiocyanate, 3-butenyl-isothiocyanate, 3-butenylisothiocyanate, but-3-enyl-isothiocyanate

External chemical identifiers:
CID:76922, ChEMBL:CHEMBL3593942, ChEBI:138747, ZINC:ZINC000002556931, FDASRS:13O98H1EW1, SureChEMBL:SCHEMBL434534, MolPort-006-114-893

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Chemical structure information

SMILES:
C=CCCN=C=S

InChI:
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2

InChIKey:
SKIHGKNFJKJXPX-UHFFFAOYSA-N

DeepSMILES:
C=CCCN=C=S

Functional groups:
C=CC, CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: 1.439

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Chemical structure download