3-methanesulfonylpropan-1-amine

• ChemBase ID: 260831
• Molecular Formular: C4H11NO2S
• Molecular Mass: 137.20064
• Monoisotopic Mass: 137.0510496
• SMILES: S(=O)(=O)(CCCN)C
• Canonical SMILES: NCCCS(=O)(=O)C
• InChI: InChI=1S/C4H11NO2S/c1-8(6,7)4-2-3-5/h2-5H2,1H3
• InChIKey: QUYFSHOLLKVPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpropan-1-amine
• IUPAC Traditional name: 3-methanesulfonylpropan-1-amine
• Synonyms: 3-methanesulfonylpropan-1-amine

Database IDs

• MDL Number: MFCD06656622
• PubChem SID: 164316741
• PubChem CID: 21949286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.859723
• LogD (pH = 7.4): -3.822757
• Log P: -1.8858066
• Molar Refractivity: 33.2652 cm^3
• Polarizability: 13.832649 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.393

Product Information

• Purity: 95%