(2-methanesulfonylethyl)(propan-2-yl)amine

• ChemBase ID: 242817
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(CCNC(C)C)C
• Canonical SMILES: CC(NCCS(=O)(=O)C)C
• InChI: InChI=1S/C6H15NO2S/c1-6(2)7-4-5-10(3,8)9/h6-7H,4-5H2,1-3H3
• InChIKey: WIDXEYILRKFVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonylethyl)(propan-2-yl)amine
• IUPAC Traditional name: isopropyl(2-methanesulfonylethyl)amine
• Synonyms: (2-methanesulfonylethyl)(propan-2-yl)amine

Database IDs

• MDL Number: MFCD12761974
• PubChem SID: 164298727
• PubChem CID: 60708370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.684303
• LogD (pH = 7.4): -2.1019006
• Log P: -0.73980296
• Molar Refractivity: 41.9282 cm^3
• Polarizability: 17.496235 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.499

Product Information

• Purity: 95%