Molecule ID: 165224

IUPAC Name: 1-isothiocyanato-6-methylsulfanylhexane

Description: The molecule is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane.

SMILES: CSCCCCCCN=C=S

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

InChI: InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3

Molecular Properties:
- Polar Surface Area: 69.8 Ų
- LogP: 3.7