3-{5-chloro-2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{5-chloro-2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{5-chloro-2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 0456-0049 |
| Compound Name: | 3-{5-chloro-2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 391.96 |
| Molecular Formula: | C15 H18 Cl N O3 S3 |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2cc(ccc2s1)[Cl])SC |
| Stereo: | ACHIRAL |
| logP: | 3.0263 |
| logD: | 3.0263 |
| logSw: | -3.2594 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 44.318 |
| InChI Key: | MOLQRILJGAVSLJ-UHFFFAOYSA-N |