2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanethioamide

• ChemBase ID: 281459
• Molecular Formular: C11H13F2NO2S
• Molecular Mass: 261.2882264
• Monoisotopic Mass: 261.0635061
• SMILES: c1(OC(F)F)c(cc(CC(=S)N)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OC(F)F)CC(=S)N
• InChI: InChI=1S/C11H13F2NO2S/c1-2-15-9-5-7(6-10(14)17)3-4-8(9)16-11(12)13/h3-5,11H,2,6H2,1H3,(H2,14,17)
• InChIKey: KJNJQXVMUANXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanethioamide
• IUPAC Traditional name: 2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanethioamide
• Synonyms: 2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanethioamide

Database IDs

• MDL Number: MFCD12913250
• PubChem SID: 180666990
• PubChem CID: 45792603

CALCULATED PROPERTIES

• Acid pKa: 12.570598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.662103
• LogD (pH = 7.4): 2.6621056
• Log P: 2.6621447
• Molar Refractivity: 64.8626 cm^3
• Polarizability: 24.9153 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%