3-sulfanylpropanamide

• ChemBase ID: 248153
• Molecular Formular: C3H7NOS
• Molecular Mass: 105.15878
• Monoisotopic Mass: 105.02483485
• SMILES: C(=O)(CCS)N
• Canonical SMILES: NC(=O)CCS
• InChI: InChI=1S/C3H7NOS/c4-3(5)1-2-6/h6H,1-2H2,(H2,4,5)
• InChIKey: JLSJEUQOXVVCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03005215
• PubChem SID: 164304063
• PubChem CID: 69811

CALCULATED PROPERTIES

• Acid pKa: 10.122056
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.3591639
• LogD (pH = 7.4): -0.35991782
• Log P: -0.35915425
• Molar Refractivity: 26.8961 cm^3
• Polarizability: 10.543002 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.585

Product Information

• Purity: 95%