Summary

IMPPAT Phytochemical identifier: IMPHY011249

Phytochemical name: 4-Pentenyl isothiocyanate

Synonymous chemical names:
4-pentenyl* isothiocyanate, 4-pentenyl-isothiocyanate, pent-4-enylisothiocyanate

External chemical identifiers:
CID:87436, ChEMBL:CHEMBL3593943, ChEBI:138749, ZINC:ZINC000002556867, FDASRS:HL8X1CRR9B, SureChEMBL:SCHEMBL1647187, MolPort-028-746-655

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Chemical structure information

SMILES:
C=CCCCN=C=S

InChI:
InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2

InChIKey:
DBISBKDNOKIADM-UHFFFAOYSA-N

DeepSMILES:
C=CCCCN=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: 1.468

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Chemical structure download