A1CP7
Summary
| Name: | (2S)-3-[(5-chloropyridin-2-yl)sulfanyl]propane-1,2-diol |
| Formula: | C8 H10 Cl N O2 S |
| Formal charge: | 0 |
| Formula weight: | 219.688 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-[(5-chloropyridin-2-yl)sulfanyl]propane-1,2-diol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-(5-chloranylpyridin-2-yl)sulfanylpropane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(O)CSc1ccc(Cl)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C8H10ClNO2S/c9-6-1-2-8(10-3-6)13-5-7(12)4-11/h1-3,7,11-12H,4-5H2/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | KTOPYBKPDUIDMW-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O)CSc1ccc(Cl)cn1 |
| SMILES | CACTVS | 3.385 | OC[CH](O)CSc1ccc(Cl)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ncc1Cl)SC[C@H](CO)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ncc1Cl)SCC(CO)O |
