Molecule ID: mol461
SMILES: O=C(O)CCS
InChI: InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.27 | IUPAC digitized pKa | 0 » -1 |
| 4.33 | AttenGpKa training set | 0 » -1 |
| 4.38 | IUPAC digitized pKa | 0 » -1 |
| 4.38 | Datawarrior | 0 » -1 |
| 4.38 | OCHEM | 0 » -1 |
| 4.38 | QSARToolbox | 0 » -1 |
| 4.38 | QSARToolbox | 0 » -1 |
| 4.38 | QSARToolbox | 0 » -1 |
| 9.85 | IUPAC digitized pKa | -1 » -2 |
| 10.03 | IUPAC digitized pKa | -1 » -2 |
| 10.05 | IUPAC digitized pKa | -1 » -2 |
| 10.20 | QSARToolbox | -1 » -2 |
| 10.20 | QSARToolbox | -1 » -2 |
| 10.20 | IUPAC digitized pKa | -1 » -2 |
| 10.27 | OCHEM | -1 » -2 |
| 10.27 | Hunt | -1 » -2 |
| 10.27 | Hunt | -1 » -2 |
| 10.27 | QSARToolbox | -1 » -2 |
| 10.29 | Datawarrior | -1 » -2 |
| 10.38 | IUPAC digitized pKa | -1 » -2 |
| 10.38 | QSARToolbox | -1 » -2 |
| 10.38 | QSARToolbox | -1 » -2 |
| 10.59 | AttenGpKa training set | -1 » -2 |
| 10.84 | IUPAC digitized pKa | -1 » -2 |