3-[2-(tert-butylsulfanyl)-2-oxoethoxy]-1-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 95418
• Molecular Formular: C11H15F3N2O2S
• Molecular Mass: 296.3092096
• Monoisotopic Mass: 296.08063339
• SMILES: n1(c(cc(n1)OCC(=O)SC(C)(C)C)C(F)(F)F)C
• Canonical SMILES: O=C(SC(C)(C)C)COc1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N2O2S/c1-10(2,3)19-9(17)6-18-8-5-7(11(12,13)14)16(4)15-8/h5H,6H2,1-4H3
• InChIKey: RYNQBLIBPNMLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(tert-butylsulfanyl)-2-oxoethoxy]-1-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-[2-(tert-butylsulfanyl)-2-oxoethoxy]-1-methyl-5-(trifluoromethyl)pyrazole
• Synonyms: S-(tert-butyl) 2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}ethanethioate

Database IDs

• MDL Number: MFCD02179864
• PubChem SID: 162082067
• PubChem CID: 2779732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7568712
• LogD (pH = 7.4): 2.7568743
• Log P: 2.7568743
• Molar Refractivity: 78.6919 cm^3
• Polarizability: 25.087511 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true