A1B3O
Summary
| Name: | 1-[(3S)-3-hydroxypiperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Formula: | C14 H19 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 265.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(3S)-3-hydroxypiperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 2-(2-methylsulfanylphenyl)-1-[(3~{S})-3-oxidanylpiperidin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CCCN(C1)C(=O)Cc1ccccc1SC |
| InChI | InChI | 1.06 | InChI=1S/C14H19NO2S/c1-18-13-7-3-2-5-11(13)9-14(17)15-8-4-6-12(16)10-15/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | IIOAYFHECFIEIZ-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[C@H](O)C2 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[CH](O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC[C@@H](C2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCCC(C2)O |
