rel-(4R,5S,6S)-3-cyano-4-(2-fluorophenyl)-6-hydroxy-6-phenyl-5-(pyridin-1-ium-1-yl)-1,4,5,6-tetrahydropyridine-2-thiolate
Chemical Structure Depiction of
rel-(4R,5S,6S)-3-cyano-4-(2-fluorophenyl)-6-hydroxy-6-phenyl-5-(pyridin-1-ium-1-yl)-1,4,5,6-tetrahydropyridine-2-thiolate
rel-(4R,5S,6S)-3-cyano-4-(2-fluorophenyl)-6-hydroxy-6-phenyl-5-(pyridin-1-ium-1-yl)-1,4,5,6-tetrahydropyridine-2-thiolate
Compound characteristics
| Compound ID: | 8009-2744 |
| Compound Name: | rel-(4R,5S,6S)-3-cyano-4-(2-fluorophenyl)-6-hydroxy-6-phenyl-5-(pyridin-1-ium-1-yl)-1,4,5,6-tetrahydropyridine-2-thiolate |
| Molecular Weight: | 403.48 |
| Molecular Formula: | C23 H18 F N3 O S |
| Smiles: | C(C1=C(N[C@@](c2ccccc2)([C@@H]([C@H]1c1ccccc1F)[n+]1ccccc1)O)[S-])#N |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.7076 |
| logD: | 3.7075 |
| logSw: | -4.0871 |
| Hydrogen bond acceptors count: | 3 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 46.225 |
| InChI Key: | UVPKDPIIAVZOOQ-FUPPJEDESA-N |