2-(2-phenylphenoxy)ethanethioamide

• ChemBase ID: 258977
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: c1(c(OCC(=S)N)cccc1)c1ccccc1
• Canonical SMILES: NC(=S)COc1ccccc1c1ccccc1
• InChI: InChI=1S/C14H13NOS/c15-14(17)10-16-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,17)
• InChIKey: KUPRHYXSMNBRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylphenoxy)ethanethioamide
• IUPAC Traditional name: 2-(2-phenylphenoxy)ethanethioamide
• Synonyms: 2-(2-phenylphenoxy)ethanethioamide

Database IDs

• MDL Number: MFCD08164213
• PubChem SID: 164314887
• PubChem CID: 7745482

CALCULATED PROPERTIES

• Acid pKa: 11.106737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0228512
• LogD (pH = 7.4): 3.0229266
• Log P: 3.0237103
• Molar Refractivity: 73.5551 cm^3
• Polarizability: 30.333591 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.512

Product Information

• Purity: 95%