4-methanesulfonyl-2-methylbutan-2-amine

• ChemBase ID: 284112
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(CCC(N)(C)C)C
• Canonical SMILES: CC(CCS(=O)(=O)C)(N)C
• InChI: InChI=1S/C6H15NO2S/c1-6(2,7)4-5-10(3,8)9/h4-5,7H2,1-3H3
• InChIKey: OMENBDLFXMNVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-methylbutan-2-amine
• IUPAC Traditional name: 4-methanesulfonyl-2-methylbutan-2-amine
• Synonyms: 4-methanesulfonyl-2-methylbutan-2-amine

Database IDs

• MDL Number: MFCD16818889
• PubChem SID: 180669643
• PubChem CID: 54595866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.200369
• LogD (pH = 7.4): -3.5229735
• Log P: -1.1886549
• Molar Refractivity: 42.3222 cm^3
• Polarizability: 17.496235 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): -0.685

Product Information

• Purity: 95%