1HS
Summary
| Name: | 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid |
| Formula: | C5 H12 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 200.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(2S)-2-oxidanylpropyl]sulfanylethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCSCC(O)C |
| InChI | InChI | 1.03 | InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | QWNJCCLFGYAGRK-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](O)CSCC[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)CSCC[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](CSCCS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CSCCS(=O)(=O)O)O |
