HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-{[(2-fluorobenzyl)sulfanyl]methyl}-2,4(1H,3H)-pyrimidinedione
6-{[(2-fluorobenzyl)sulfanyl]methyl}-2,4(1H,3H)-pyrimidinedione · 2,4(1H,3H)-Pyrimidinedione, 6-[[[(2-fluorophenyl)methyl]thio]methyl]-
![6-{[(2-fluorobenzyl)sulfanyl]methyl}-2,4(1H,3H)-pyrimidinedione molecular structure](/img/chemical/178620249.png)
Identifiers & Physical Properties
| CAS No. | 353260-20-5 |
|---|---|
| Molecular formula | C12H11FN2O2S |
| Average molar mass | 266.29 g/mol |
| Monoisotopic mass | 266.05252693 g/mol |
| SMILES | O=c1cc(CSCc2ccccc2F)[nH]c(=O)[nH]1 |
| InChIKey | YESIWLQDPSKIPF-UHFFFAOYSA-N |
| PubChem CID | 16654095 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 83.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 373 |
| Density | 1.336±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 8.63±0.10(Predicted) |