HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Benzoyl-3,3-di(methylthio)acrylonitrile
2-benzoyl-3,3-di(methylthio)acrylonitrile
Identifiers & Physical Properties
| CAS No. | 29866-39-5 |
|---|---|
| Molecular formula | C12H11NOS2 |
| Average molar mass | 249.4 g/mol |
| Monoisotopic mass | 249.02820632 g/mol |
| SMILES | CSC(SC)=C(C#N)C(=O)c1ccccc1 |
| InChIKey | WPJMZDZXZRCHOP-UHFFFAOYSA-N |
| PubChem CID | 2819082 |
| ChEMBL | CHEMBL1335165 |
| DTXSID | DTXSID50384802 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 91.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 328 |