HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-Ethyl-2-(methylthio)thieno[2,3-d]pyrimidin-4(1H)-one
Thieno[2,3-d]pyrimidin-4(1H)-one, 6-ethyl-2-(methylthio)- · Thieno[2,3-d]pyrimidin-4(1H)-one, 6-ethyl-2-(methylthio)- (9CI)
![6-Ethyl-2-(methylthio)thieno[2,3-d]pyrimidin-4(1H)-one molecular structure](/img/chemical/178607289.png)
Identifiers & Physical Properties
| CAS No. | 724745-33-9 |
|---|---|
| Molecular formula | C9H10N2OS2 |
| Average molar mass | 226.3 g/mol |
| Monoisotopic mass | 226.02345529 g/mol |
| SMILES | CCc1cc2c(=O)nc(SC)[nH]c2s1 |
| InChIKey | UMSFICIFOLLTRV-UHFFFAOYSA-N |
| PubChem CID | 852936 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 95 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 280 |
| Melting point | 205-207 °C(Solv: ethanol (64-17-5)) |
| Boiling point | 399.1±44.0 °C(Predicted) |
| Density | 1.46±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -0.47±0.20(Predicted) |