(3S,4R)-4-(4-bromophenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate

Systemtic Name: (3S,4R)-4-(4-bromophenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate Openeye Name: (3S,4R)-4-(4-bromophenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate CAS Name: (3S,4R)-4-(4-bromophenyl)-5-cyano-6-mercapto-3-(1-pyridin-1-iumyl)-3,4-dihydropyridin-2-olate IUPAC Name: (3S,4R)-4-(4-bromophenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate Traditional Name: (3S,4R)-4-(4-bromophenyl)-5-cyano-6-mercapto-3-pyridin-1-ium-1-yl-3,4-dihydropyridin-2-olate Formula: C17H12BrN3OS MolecularWeight: 386.26568

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)C2C(C(=C(N=C2[O-])S)C#N)C3=CC=C(C=C3)Br

Isomeric SMILES

C1=CC=[N+](C=C1)[C@H]2[C@@H](C(=C(N=C2[O-])S)C#N)C3=CC=C(C=C3)Br

InChI

InChI=1S/C17H12BrN3OS/c18-12-6-4-11(5-7-12)14-13(10-19)17(23)20-16(22)15(14)21-8-2-1-3-9-21/h1-9,14-15H,(H-,20,22,23)/t14-,15+/m1/s1