HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethanethiol, 2-cyclooctylamino-, hydrogen sulfate (ester)
2-Cyclooctylamino-aethanthioschwefelsaeure · Thiosulfuric acid hydrogen=S-[2-(cyclooctylamino)ethyl] ester · Thiosulfuric acid (H2S2O3), S-[2-(cyclooctylamino)ethyl] ester
Identifiers & Physical Properties
| CAS No. | 953-07-1 |
|---|---|
| Molecular formula | C10H21NO3S2 |
| Average molar mass | 267.4 g/mol |
| Monoisotopic mass | 267.09628553 g/mol |
| SMILES | O=S(=O)(O)SCCNC1CCCCCCC1 |
| InChIKey | YDVWJKCVMAVQFZ-UHFFFAOYSA-N |
| PubChem CID | 70375 |
| DTXSID | DTXSID70915036 |
Chemical & Physical Properties
| XLogP | -0.3 |
|---|---|
| Topological polar surface area | 100 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 5 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 266 |
| Density | 1.24±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -4.40±0.30(Predicted) |