A1B3E
Summary
| Name: | 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Formula: | C15 H20 F N O S |
| Formal charge: | 0 |
| Formula weight: | 281.389 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(3~{S})-3-(fluoranylmethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Cc1ccccc1SC)N1CCCC(CF)C1 |
| InChI | InChI | 1.06 | InChI=1S/C15H20FNOS/c1-19-14-7-3-2-6-13(14)9-15(18)17-8-4-5-12(10-16)11-17/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | CCVZZJFVCZKBEW-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[C@H](CF)C2 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[CH](CF)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC[C@@H](C2)CF |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCCC(C2)CF |
