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

Systemtic Name: (3R,4S)-4-(3-bromanyl-4-fluoranyl-phenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate Openeye Name: (3R,4S)-4-(3-bromo-4-fluoro-phenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate CAS Name: (3R,4S)-4-(3-bromo-4-fluorophenyl)-5-cyano-6-mercapto-3-(1-pyridin-1-iumyl)-3,4-dihydropyridin-2-olate IUPAC Name: (3R,4S)-4-(3-bromo-4-fluorophenyl)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydropyridin-2-olate Traditional Name: (3R,4S)-4-(3-bromo-4-fluoro-phenyl)-5-cyano-6-mercapto-3-pyridin-1-ium-1-yl-3,4-dihydropyridin-2-olate Formula: C17H11BrFN3OS MolecularWeight: 404.256143

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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)F)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)F)Br

InChI

InChI=1S/C17H11BrFN3OS/c18-12-8-10(4-5-13(12)19)14-11(9-20)17(24)21-16(23)15(14)22-6-2-1-3-7-22/h1-8,14-15H,(H-,21,23,24)/t14-,15+/m0/s1