4-methylsulfanyl-2-[5-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[5-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]butanoic acid Openeye Name: 4-methylsulfanyl-2-(5-nitro-1,3-dioxo-isoindolin-2-yl)butanoic acid CAS Name: 4-(methylthio)-2-(5-nitro-1,3-dioxo-2-isoindolyl)butanoic acid IUPAC Name: 4-methylsulfanyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)butanoic acid Traditional Name: 2-(1,3-diketo-5-nitro-isoindolin-2-yl)-4-(methylthio)butyric acid Formula: C13H12N2O6S MolecularWeight: 324.30918

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H12N2O6S/c1-22-5-4-10(13(18)19)14-11(16)8-3-2-7(15(20)21)6-9(8)12(14)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)