2-(methylsulfanyl)acetamide

• ChemBase ID: 286712
• Molecular Formular: C3H7NOS
• Molecular Mass: 105.15878
• Monoisotopic Mass: 105.02483485
• SMILES: O=C(N)CSC
• Canonical SMILES: CSCC(=O)N
• InChI: InChI=1S/C3H7NOS/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
• InChIKey: OBENGAMZEGRSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)acetamide
• IUPAC Traditional name: 2-(methylsulfanyl)acetamide
• Synonyms: 2-(Methylthio)acetamide

Database IDs

• CAS Number: 22551-24-2
• PubChem SID: 180672243
• PubChem CID: 547873

CALCULATED PROPERTIES

• Acid pKa: 16.384373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41671368
• LogD (pH = 7.4): -0.41671368
• Log P: -0.41671368
• Molar Refractivity: 26.9461 cm^3
• Polarizability: 10.549925 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%