Molecule ID: mol9067
SMILES: OCC(S)CS
InChI: InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.61 | AttenGpKa training set | 0 » -1 |
| 8.62 | QSARToolbox | 0 » -1 |
| 8.62 | OCHEM | 0 » -1 |
| 8.62 | IUPAC digitized pKa | 0 » -1 |
| 8.62 | Datawarrior | 0 » -1 |
| 8.69 | IUPAC digitized pKa | 0 » -1 |
| 10.54 | AttenGpKa training set | -1 » -2 |
| 10.57 | IUPAC digitized pKa | -1 » -2 |
| 10.59 | Datawarrior | -1 » -2 |
| 10.59 | QSARToolbox | -1 » -2 |
| 10.72 | IUPAC digitized pKa | -1 » -2 |