5-[(4-methylphenyl)methylsulfanyl]-6-nitro-isoindole-1,3-dione

Systemtic Name: 5-[(4-methylphenyl)methylsulfanyl]-6-nitro-isoindole-1,3-dione Openeye Name: 5-nitro-6-(p-tolylmethylsulfanyl)isoindoline-1,3-dione CAS Name: 5-[(4-methylphenyl)methylthio]-6-nitroisoindole-1,3-dione IUPAC Name: 5-[(4-methylphenyl)methylsulfanyl]-6-nitroisoindole-1,3-dione Traditional Name: 5-[(4-methylbenzyl)thio]-6-nitro-isoindoline-1,3-quinone Formula: C16H12N2O4S MolecularWeight: 328.34248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=C(C=C3C(=C2)C(=O)NC3=O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=C(C=C3C(=C2)C(=O)NC3=O)[N+](=O)[O-]

InChI

InChI=1S/C16H12N2O4S/c1-9-2-4-10(5-3-9)8-23-14-7-12-11(6-13(14)18(21)22)15(19)17-16(12)20/h2-7H,8H2,1H3,(H,17,19,20)