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

• ChemBase ID: 281460
• Molecular Formular: C10H11F2NO2S
• Molecular Mass: 247.2616464
• Monoisotopic Mass: 247.04785604
• SMILES: c1(OC(F)F)c(ccc(c1)CC(=S)N)OC
• Canonical SMILES: COc1ccc(cc1OC(F)F)CC(=S)N
• InChI: InChI=1S/C10H11F2NO2S/c1-14-7-3-2-6(5-9(13)16)4-8(7)15-10(11)12/h2-4,10H,5H2,1H3,(H2,13,16)
• InChIKey: PGUCYDZAIDPIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913251
• PubChem SID: 180666991
• PubChem CID: 45792604

CALCULATED PROPERTIES

• Acid pKa: 12.571877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3052952
• LogD (pH = 7.4): 2.3052979
• Log P: 2.3053367
• Molar Refractivity: 60.114 cm^3
• Polarizability: 23.091816 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%