Molecule ID: 33344

IUPAC Name: 5-chloro-2-methyl-1,2-thiazol-3-one

Description: The molecule is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone.

SMILES: Cn1sc(Cl)cc1=O

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

InChI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

Molecular Properties:
- Polar Surface Area: 45.6 Ų
- LogP: 0.9