PWS
Summary
| Name: | 3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one |
| Formula: | C7 H7 F3 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 224.203 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 2.0.6 | 3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC |
| InChI | InChI | 1.03 | InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3 |
| InChIKey | InChI | 1.03 | PBQNVDKEOYJSNU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC1=NC(=CC(=O)N1C)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CSC1=NC(=CC(=O)N1C)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1C(=O)C=C(N=C1SC)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1C(=O)C=C(N=C1SC)C(F)(F)F |
