N-methyl-3-sulfanylpropanamide

• ChemBase ID: 247717
• Molecular Formular: C4H9NOS
• Molecular Mass: 119.18536
• Monoisotopic Mass: 119.04048491
• SMILES: C(=O)(CCS)NC
• Canonical SMILES: CNC(=O)CCS
• InChI: InChI=1S/C4H9NOS/c1-5-4(6)2-3-7/h7H,2-3H2,1H3,(H,5,6)
• InChIKey: VYQTZFNKSHBQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-sulfanylpropanamide
• IUPAC Traditional name: N-methyl-3-sulfanylpropanamide
• Synonyms: N-methyl-3-sulfanylpropanamide

Database IDs

• MDL Number: MFCD01756800
• PubChem SID: 164303627
• PubChem CID: 642906

CALCULATED PROPERTIES

• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.121981
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.13548785
• LogD (pH = 7.4): -0.1362419
• Log P: -0.13547817
• Molar Refractivity: 31.7928 cm^3
• Polarizability: 12.374843 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.362

Product Information

• Purity: 95%