Molecule ID: 16741

IUPAC Name: 2-isothiocyanatoethylbenzene

Description: The molecule is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.

SMILES: S=C=NCCc1ccccc1

SELFIES: [S][=C][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Molecular Properties:
- Polar Surface Area: 44.4 Ų
- LogP: 3.5