4-methanesulfonylbutan-2-amine

• ChemBase ID: 238704
• Molecular Formular: C5H13NO2S
• Molecular Mass: 151.22722
• Monoisotopic Mass: 151.06669966
• SMILES: S(=O)(=O)(CCC(N)C)C
• Canonical SMILES: CC(CCS(=O)(=O)C)N
• InChI: InChI=1S/C5H13NO2S/c1-5(6)3-4-9(2,7)8/h5H,3-4,6H2,1-2H3
• InChIKey: SZDACTNQFJOYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbutan-2-amine
• IUPAC Traditional name: 4-methanesulfonylbutan-2-amine
• Synonyms: 4-methanesulfonylbutan-2-amine

Database IDs

• MDL Number: MFCD16860302
• PubChem SID: 164294614
• PubChem CID: 23562465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.466152
• LogD (pH = 7.4): -3.6068842
• Log P: -1.4692316
• Molar Refractivity: 37.684 cm^3
• Polarizability: 15.662954 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.084

Product Information

• Purity: 95%