Molecule ID: 8606

IUPAC Name: 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Description: The molecule is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.

SMILES: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl

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

InChI: InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

Molecular Properties:
- Polar Surface Area: 62.7 Ų
- LogP: 2.4