1-(2-aminoethanesulfonyl)-2-methylpropane

• ChemBase ID: 309344
• Molecular Formular: C6H15NO2S
• Molecular Mass: 165.2538
• Monoisotopic Mass: 165.08234973
• SMILES: S(=O)(=O)(CCN)CC(C)C
• Canonical SMILES: NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C6H15NO2S/c1-6(2)5-10(8,9)4-3-7/h6H,3-5,7H2,1-2H3
• InChIKey: FROXWMDFGKVYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethanesulfonyl)-2-methylpropane
• IUPAC Traditional name: 1-(2-aminoethanesulfonyl)-2-methylpropane
• Synonyms: 2-(isobutylsulfonyl)ethanamine

Database IDs

• CAS Number: 1092280-20-0
• MDL Number: MFCD11557720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1449163
• LogD (pH = 7.4): -1.4904572
• Log P: -0.54927397
• Molar Refractivity: 41.6474 cm^3
• Polarizability: 17.496235 Å^3
• Polar Surface Area: 60.16 Å^2