Molecule ID: 10455

IUPAC Name: 1-isothiocyanato-3-methylsulfinylpropane

Description: The molecule is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate.

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

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

InChI: InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 1.0