2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanethioamide

• ChemBase ID: 281467
• Molecular Formular: C12H14F3NO2S
• Molecular Mass: 293.3052696
• Monoisotopic Mass: 293.06973435
• SMILES: C(COc1c(cc(CC(=S)N)cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1OCC(F)(F)F)CC(=S)N
• InChI: InChI=1S/C12H14F3NO2S/c1-2-17-10-5-8(6-11(16)19)3-4-9(10)18-7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H2,16,19)
• InChIKey: GJNUJDOJMGRXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanethioamide
• IUPAC Traditional name: 2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanethioamide
• Synonyms: 2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanethioamide

Database IDs

• MDL Number: MFCD12913255
• PubChem SID: 180666998
• PubChem CID: 45792608

CALCULATED PROPERTIES

• Acid pKa: 12.567012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6904407
• LogD (pH = 7.4): 2.6904433
• Log P: 2.6904829
• Molar Refractivity: 70.3038 cm^3
• Polarizability: 26.555372 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%