2-[2-(trifluoromethyl)phenoxy]ethanethioamide

• ChemBase ID: 799613
• Molecular Formular: C9H8F3NOS
• Molecular Mass: 235.2261296
• Monoisotopic Mass: 235.02786954
• SMILES: C(=S)(COc1c(cccc1)C(F)(F)F)N
• Canonical SMILES: NC(=S)COc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H8F3NOS/c10-9(11,12)6-3-1-2-4-7(6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)
• InChIKey: HYWDQAHONBIYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenoxy]ethanethioamide
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenoxy]ethanethioamide
• Synonyms: 2-(2-(trifluoromethyl)phenoxy)ethanethioamide

Database IDs

• CAS Number: 874804-03-2

CALCULATED PROPERTIES

• Acid pKa: 11.116373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2543342
• LogD (pH = 7.4): 2.254408
• Log P: 2.2543333
• Molar Refractivity: 54.3926 cm^3
• Polarizability: 20.35812 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%