N-[3-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 13727
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: CSc1cc(ccc1)NC(=O)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
• InChIKey: DFRHNWNBWOIBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)phenyl]acetamide
• Synonyms: 3-Acetamidothioanisole

Database IDs

• CAS Number: 2524-78-9
• MDL Number: MFCD00026135
• PubChem SID: 160977034
• PubChem CID: 291818

CALCULATED PROPERTIES

• Acid pKa: 14.12824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8391733
• LogD (pH = 7.4): 1.8391732
• Log P: 1.8391733
• Molar Refractivity: 53.6799 cm^3
• Polarizability: 20.08983 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%