3-{2-[2-ethoxy-2-(methylsulfanyl)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[2-ethoxy-2-(methylsulfanyl)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[2-ethoxy-2-(methylsulfanyl)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 0118-0116 |
| Compound Name: | 3-{2-[2-ethoxy-2-(methylsulfanyl)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 403.54 |
| Molecular Formula: | C16 H21 N O5 S3 |
| Smiles: | CCO/C(=C\c1[n+](CCCS([O-])(=O)=O)c2cc(ccc2s1)OC)SC |
| Stereo: | ACHIRAL |
| logP: | 2.2693 |
| logD: | 2.2693 |
| logSw: | -2.5323 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 59.102 |
| InChI Key: | LUVKWYVUWASLNH-UHFFFAOYSA-N |