(3-methanesulfonylbutan-2-yl)(methyl)amine

• ChemBase ID: 274315
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(C(C(NC)C)C)C
• Canonical SMILES: CNC(C(S(=O)(=O)C)C)C
• InChI: InChI=1S/C6H15NO2S/c1-5(7-3)6(2)10(4,8)9/h5-7H,1-4H3
• InChIKey: SFQYXJFZOHIBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylbutan-2-yl)(methyl)amine
• IUPAC Traditional name: (3-methanesulfonylbutan-2-yl)(methyl)amine
• Synonyms: (3-methanesulfonylbutan-2-yl)(methyl)amine

Database IDs

• MDL Number: MFCD16871276
• PubChem SID: 164330225
• PubChem CID: 54593119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5245416
• LogD (pH = 7.4): -1.9966758
• Log P: -0.5278467
• Molar Refractivity: 41.7222 cm^3
• Polarizability: 17.496235 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.719

Product Information

• Purity: 95%