Molecule ID: 16653

IUPAC Name: S-ethyl azepane-1-carbothioate

Description: The molecule is a member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies. It has a role as an antispermatogenic agent, a herbicide and an agrochemical. It is a member of azepanes and a monothiocarbamic ester.

SMILES: CCSC(=O)N1CCCCCC1

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

InChI: InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

Molecular Properties:
- Polar Surface Area: 45.6 Ų
- LogP: 3.2