N-{2-[(4-hydroxyphenyl)sulfanyl]ethyl}acetamide

• ChemBase ID: 269358
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=O)(NCCSc1ccc(cc1)O)C
• Canonical SMILES: CC(=O)NCCSc1ccc(cc1)O
• InChI: InChI=1S/C10H13NO2S/c1-8(12)11-6-7-14-10-4-2-9(13)3-5-10/h2-5,13H,6-7H2,1H3,(H,11,12)
• InChIKey: FDPFDQAWKAWHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-hydroxyphenyl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(4-hydroxyphenyl)sulfanyl]ethyl}acetamide
• Synonyms: N-{2-[(4-hydroxyphenyl)sulfanyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD07779474
• PubChem SID: 164325268
• PubChem CID: 124470

CALCULATED PROPERTIES

• Acid pKa: 9.39753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0600202
• LogD (pH = 7.4): 1.0557549
• Log P: 1.060075
• Molar Refractivity: 58.3946 cm^3
• Polarizability: 22.550186 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%