A1B23
Summary
| Name: | 4-{[2-(methylsulfanyl)phenyl]acetyl}piperazin-2-one |
| 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 | 4-{[2-(methylsulfanyl)phenyl]acetyl}piperazin-2-one |
| OpenEye OEToolkits | 3.1.0.0 | 4-[2-(2-methylsulfanylphenyl)ethanoyl]piperazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1CN(CCN1)C(=O)Cc1ccccc1SC |
| InChI | InChI | 1.06 | InChI=1S/C13H16N2O2S/c1-18-11-5-3-2-4-10(11)8-13(17)15-7-6-14-12(16)9-15/h2-5H,6-9H2,1H3,(H,14,16) |
| InChIKey | InChI | 1.06 | DSPNJSCWZPVLHX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCNC(=O)C2 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCNC(=O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCNC(=O)C2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCNC(=O)C2 |
