A1B4H
Summary
| Name: | (3S)-1-[2-(methylsulfanyl)phenyl]-6-oxopiperidine-3-carboxamide |
| Formula: | C13 H16 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 264.343 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-[2-(methylsulfanyl)phenyl]-6-oxopiperidine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-(2-methylsulfanylphenyl)-6-oxidanylidene-piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC(=O)C1CCC(=O)N(C1)c1ccccc1SC |
| InChI | InChI | 1.06 | InChI=1S/C13H16N2O2S/c1-18-11-5-3-2-4-10(11)15-8-9(13(14)17)6-7-12(15)16/h2-5,9H,6-8H2,1H3,(H2,14,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | XFDPKKNIFJSWGV-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1N2C[C@H](CCC2=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CSc1ccccc1N2C[CH](CCC2=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1N2C[C@H](CCC2=O)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1N2CC(CCC2=O)C(=O)N |
