rel-(8R,8aS)-6-amino-8-(3-chlorophenyl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile
Chemical Structure Depiction of
rel-(8R,8aS)-6-amino-8-(3-chlorophenyl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile
rel-(8R,8aS)-6-amino-8-(3-chlorophenyl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile
Compound characteristics
| Compound ID: | 8003-0404 |
| Compound Name: | rel-(8R,8aS)-6-amino-8-(3-chlorophenyl)-8,8a-dihydro-1H-2-benzothiopyran-5,7,7(3H)-tricarbonitrile |
| Molecular Weight: | 352.84 |
| Molecular Formula: | C18 H13 Cl N4 S |
| Smiles: | [H][C@@]12CSCC=C1C(C#N)=C(C(C#N)(C#N)[C@H]2c1cccc(c1)[Cl])N |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.4963 |
| logD: | 3.4962 |
| logSw: | -3.7877 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 72.355 |
| InChI Key: | CLQTZIDOTRRAKP-CVEARBPZSA-N |