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

Systemtic Name: (3R,4S)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-olate Openeye Name: (3R,4S)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-olate CAS Name: (3R,4S)-5-cyano-6-mercapto-3-(1-pyridin-1-iumyl)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-olate IUPAC Name: (3R,4S)-5-cyano-3-pyridin-1-ium-1-yl-6-sulfanyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-olate Traditional Name: (3R,4S)-5-cyano-6-mercapto-3-pyridin-1-ium-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-olate Formula: C18H12F3N3OS MolecularWeight: 375.36759

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)C2C(C(=C(N=C2[O-])S)C#N)C3=CC=CC=C3C(F)(F)F

Isomeric SMILES

C1=CC=[N+](C=C1)[C@@H]2[C@H](C(=C(N=C2[O-])S)C#N)C3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C18H12F3N3OS/c19-18(20,21)13-7-3-2-6-11(13)14-12(10-22)17(26)23-16(25)15(14)24-8-4-1-5-9-24/h1-9,14-15H,(H-,23,25,26)/t14-,15+/m0/s1