Molecule ID: 86412

IUPAC Name: S-methyl 1,2,3-benzothiadiazole-7-carbothioate

Description: The molecule is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It derives from an acibenzolar.

SMILES: CSC(=O)c1cccc2nnsc12

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

InChI: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

Molecular Properties:
- Polar Surface Area: 96.4 Ų
- LogP: 2.3