2-methanesulfonylethan-1-amine

• ChemBase ID: 261415
• Molecular Formular: C3H9NO2S
• Molecular Mass: 123.17406
• Monoisotopic Mass: 123.03539953
• SMILES: S(=O)(=O)(CCN)C
• Canonical SMILES: NCCS(=O)(=O)C
• InChI: InChI=1S/C3H9NO2S/c1-7(5,6)3-2-4/h2-4H2,1H3
• InChIKey: SDNXQWUJWNTDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethan-1-amine
• IUPAC Traditional name: 2-methanesulfonylethanamine
• Synonyms: 2-methanesulfonylethan-1-amine; 2-(methylsulfonyl)ethanamine

Database IDs

• CAS Number: 104458-24-4
• MDL Number: MFCD01862553
• PubChem SID: 164317325
• PubChem CID: 4340561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5416303
• LogD (pH = 7.4): -2.887257
• Log P: -1.9457663
• Molar Refractivity: 27.9862 cm^3
• Polarizability: 12.006401 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.642

Product Information

• Purity: 95%