Molecule ID: 135438605

IUPAC Name: 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

Description: The molecule is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.

SMILES: CCC/C(=N\OCC)C1=C(O)CC(C2CCCSC2)CC1=O

SELFIES: [C][C][C][/C][=Branch1][Branch1][=N][\O][C][C][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][C][C][C][S][C][Ring1][=Branch1][C][C][Ring1][=N][=O]

InChI: InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+

Molecular Properties:
- Polar Surface Area: 84.2 Ų
- LogP: 3.2