methyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate

• ChemBase ID: 38043
• Molecular Formular: C12H15F3N2O2S
• Molecular Mass: 308.3199096
• Monoisotopic Mass: 308.08063339
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)(C)C)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nc(cc(n1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C12H15F3N2O2S/c1-11(2,3)7-5-8(12(13,14)15)17-10(16-7)20-6-9(18)19-4/h5H,6H2,1-4H3
• InChIKey: MHTYAVSXZWTVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• Synonyms: Methyl {[4-tert-butyl-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate

Database IDs

• MDL Number: MFCD02736942
• PubChem SID: 161001350
• PubChem CID: 777465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8638608
• LogD (pH = 7.4): 3.863887
• Log P: 3.8638875
• Molar Refractivity: 70.3241 cm^3
• Polarizability: 26.448118 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false