Molecule ID: 18771

IUPAC Name: 5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

Description: The molecule is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.

SMILES: N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N

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

InChI: InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 2.8