Summary

IMPPAT Phytochemical identifier: IMPHY006169

Phytochemical name: Isopropyl isothiocyanate

Synonymous chemical names:
isopropyl isothiocyanate

External chemical identifiers:
CID:75263, ChEMBL:CHEMBL2208211, ZINC:ZINC000001841344, FDASRS:46561PKP9T, SureChEMBL:SCHEMBL213474, MolPort-000-147-099

---

Chemical structure information

SMILES:
CC(N=C=S)C

InChI:
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

InChIKey:
VHBFEIBMZHEWSX-UHFFFAOYSA-N

DeepSMILES:
CCN=C=S)))C

Functional groups:
CN=C=S

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: -0.064

---

Chemical structure download