2-(benzylsulfanyl)acetamide

• ChemBase ID: 109854
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: NC(=O)CSCc1ccccc1
• Canonical SMILES: NC(=O)CSCc1ccccc1
• InChI: InChI=1S/C9H11NOS/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
• InChIKey: SSAAMOPNNPAZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)acetamide
• IUPAC Traditional name: 2-(benzylsulfanyl)acetamide
• Synonyms: α-(BENZYLTHIO)ACETAMIDE

Database IDs

• PubChem SID: 162106348
• PubChem CID: 95209

CALCULATED PROPERTIES

• Acid pKa: 16.31007
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2039814
• LogD (pH = 7.4): 1.2039814
• Log P: 1.2039814
• Molar Refractivity: 51.6079 cm^3
• Polarizability: 20.123117 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212803

MP Biomedicals Rare Chemical collection