3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Chemical Structure Depiction of
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Compound characteristics
| Compound ID: | 1365-0021 |
| Compound Name: | 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate |
| Molecular Weight: | 285.38 |
| Molecular Formula: | C12 H15 N O3 S2 |
| Smiles: | Cc1ccc2c(c1)sc(C)[n+]2CCCS([O-])(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.2146 |
| logD: | 1.2146 |
| logSw: | -2.1541 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 44.807 |
| InChI Key: | BSYDQFCXERHXKZ-UHFFFAOYSA-N |