N-(4-hydroxyphenyl)-2-(methylsulfanyl)acetamide

• ChemBase ID: 263720
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: C(=O)(Nc1ccc(cc1)O)CSC
• Canonical SMILES: CSCC(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C9H11NO2S/c1-13-6-9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,6H2,1H3,(H,10,12)
• InChIKey: SEVNIYSZEGCSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-2-(methylsulfanyl)acetamide
• Synonyms: N-(4-hydroxyphenyl)-2-(methylsulfanyl)acetamide

Database IDs

• MDL Number: MFCD11170539
• PubChem SID: 164319630
• PubChem CID: 11206397

CALCULATED PROPERTIES

• Acid pKa: 9.452881
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5209174
• LogD (pH = 7.4): 1.5171598
• Log P: 1.5209655
• Molar Refractivity: 55.3821 cm^3
• Polarizability: 20.7202 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%