BTS
Summary
| Name: | 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID |
| Formula: | C10 H11 N O3 S3 |
| Formal charge: | 0 |
| Formula weight: | 289.394 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid |
| OpenEye OEToolkits | 1.5.0 | 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)CCCSc1nc2ccccc2s1 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[S](=O)(=O)CCCSc1sc2ccccc2n1 |
| SMILES | CACTVS | 3.341 | O[S](=O)(=O)CCCSc1sc2ccccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14) |
| InChIKey | InChI | 1.03 | XBNHRNFODJOFRU-UHFFFAOYSA-N |
