2-(Methylthio)-6-(trifluoromethyl)pyrimidin-4(1H)-one

• Catalog: OFC16097624-2
• CAS: 16097-62-4
• Category: Fluorinated Pyrimidines
• Synonyms: 4-Hydroxy-2-(methylthio)-6-(trifluoromethyl)pyrimidine
• Purity: >98.0%(GC)
• MDL Number: MFCD00153191

• IUPAC Name: 2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
• InChI: InChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
• InChI Key: BRLPDRZKOMZVOY-UHFFFAOYSA-N
• Isomeric SMILES: CSC1=NC(=CC(=O)N1)C(F)(F)F
• EC Number: 691-674-0
• Reaxys Registry Number: 8617406

• Molecular Formula: C6H5F3N2OS
• Molecular Weight: 210.17
• Melting Point: 177.0-182.0 °C
• Appearance: White to almost white powder to crystal
• Solubility: Soluble in methanol

• XLogP3-AA: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 210.00746845 g/mol
• Monoisotopic Mass: 210.00746845 g/mol
• Topological Polar Surface Area: 66.8Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 295

• HS Number: 2933.59.9500