Molecule ID: 5350

IUPAC Name: 1-isothiocyanato-4-methylsulfinylbutane

Description: The molecule is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate.

SMILES: CS(=O)CCCCN=C=S

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

InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 1.4