rel-(8R,8aS)-6-amino-8-(pyridin-4-yl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile
Chemical Structure Depiction of
rel-(8R,8aS)-6-amino-8-(pyridin-4-yl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile
rel-(8R,8aS)-6-amino-8-(pyridin-4-yl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile
Compound characteristics
| Compound ID: | 8017-6077 |
| Compound Name: | rel-(8R,8aS)-6-amino-8-(pyridin-4-yl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile |
| Molecular Weight: | 319.39 |
| Molecular Formula: | C17 H13 N5 S |
| Smiles: | [H][C@]12CSCC=C1C(C#N)=C(C(C#N)(C#N)[C@@H]2c1ccncc1)N |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.7303 |
| logD: | 1.7263 |
| logSw: | -1.9527 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 81.783 |
| InChI Key: | IMBBZTCELSDFQZ-GJZGRUSLSA-N |