Molecule ID: 9794659

IUPAC Name: 1-isothiocyanato-8-methylsulfinyloctane

Description: The molecule is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.

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

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

InChI: InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 3.2