Molecule ID: 33528

IUPAC Name: 2-octyl-1,2-thiazol-3-one

Description: The molecule is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.

SMILES: CCCCCCCCn1sccc1=O

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

InChI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3

Molecular Properties:
- Polar Surface Area: 45.6 Ų
- LogP: 3.5