methyl 2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)acetate

• ChemBase ID: 93657
• Molecular Formular: C12H12F6N2O4S
• Molecular Mass: 394.2900992
• Monoisotopic Mass: 394.04219719
• SMILES: n1c(cc(nc1CSCC(=O)OC)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: COC(=O)CSCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C12H12F6N2O4S/c1-22-10(21)4-25-3-7-19-8(23-5-11(13,14)15)2-9(20-7)24-6-12(16,17)18/h2H,3-6H2,1H3
• InChIKey: SSZHSRAUOJJYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)acetate
• Synonyms: Methyl 2-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methylthio]ethanoate

Database IDs

• MDL Number: MFCD04039218
• PubChem SID: 162080342
• PubChem CID: 2782652

CALCULATED PROPERTIES

• Acid pKa: 19.524424
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1272821
• LogD (pH = 7.4): 3.127325
• Log P: 3.1273255
• Molar Refractivity: 75.2818 cm^3
• Polarizability: 27.889933 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant