3-{2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 0456-0047 |
| Compound Name: | 3-{2-[2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 357.51 |
| Molecular Formula: | C15 H19 N O3 S3 |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2ccccc2s1)SC |
| Stereo: | ACHIRAL |
| logP: | 2.4052 |
| logD: | 2.4052 |
| logSw: | -2.3011 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 44.318 |
| InChI Key: | BBVUWAOKFAPJAS-UHFFFAOYSA-N |