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

• ChemBase ID: 281465
• Molecular Formular: C11H12F3NO2S
• Molecular Mass: 279.2786896
• Monoisotopic Mass: 279.05408429
• SMILES: C(COc1c(cc(CC(=S)N)cc1)OC)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OCC(F)(F)F)CC(=S)N
• InChI: InChI=1S/C11H12F3NO2S/c1-16-9-4-7(5-10(15)18)2-3-8(9)17-6-11(12,13)14/h2-4H,5-6H2,1H3,(H2,15,18)
• InChIKey: NSYNZQICLSHJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913254
• PubChem SID: 180666996
• PubChem CID: 45792606

CALCULATED PROPERTIES

• Acid pKa: 12.566736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3336327
• LogD (pH = 7.4): 2.3336353
• Log P: 2.3336747
• Molar Refractivity: 65.5552 cm^3
• Polarizability: 24.74148 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%