Molecule ID: 5971

IUPAC Name: 3-isothiocyanatoprop-1-ene

Description: The molecule is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152鈩? it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.

SMILES: C=CCN=C=S

SELFIES: [C][=C][C][N][=C][=S]

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

Molecular Properties:
- Polar Surface Area: 44.4 Ų
- LogP: 2.4