A1B3R
Summary
| Name: | 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Formula: | C16 H23 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 293.424 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(3~{R})-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Cc1ccccc1SC)N1CCCC(CCO)C1 |
| InChI | InChI | 1.06 | InChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)11-16(19)17-9-4-5-13(12-17)8-10-18/h2-3,6-7,13,18H,4-5,8-12H2,1H3/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | PSOHAIREGZLFPX-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[C@H](CCO)C2 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[CH](CCO)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC[C@@H](C2)CCO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCCC(C2)CCO |
