4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol

• ChemBase ID: 37885
• Molecular Formular: C12H7F3N2O2S
• Molecular Mass: 300.2563896
• Monoisotopic Mass: 300.01803313
• SMILES: C(c1nc(nc(c1)c1cc2c(OCO2)cc1)S)(F)(F)F
• Canonical SMILES: Sc1nc(cc(n1)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H7F3N2O2S/c13-12(14,15)10-4-7(16-11(20)17-10)6-1-2-8-9(3-6)19-5-18-8/h1-4H,5H2,(H,16,17,20)
• InChIKey: KWRZOKZAWGEYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)-pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD02736869
• PubChem SID: 161001192
• PubChem CID: 777574

CALCULATED PROPERTIES

• Acid pKa: 8.615304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.741416
• LogD (pH = 7.4): 3.717048
• Log P: 3.7417367
• Molar Refractivity: 66.8109 cm^3
• Polarizability: 26.150316 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false