2-(2-aminoethanesulfonyl)propane

• ChemBase ID: 309428
• Molecular Formular: C5H13NO2S
• Molecular Mass: 151.22722
• Monoisotopic Mass: 151.06669966
• SMILES: S(=O)(=O)(CCN)C(C)C
• Canonical SMILES: NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C5H13NO2S/c1-5(2)9(7,8)4-3-6/h5H,3-4,6H2,1-2H3
• InChIKey: FPMDQMBQVDRLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethanesulfonyl)propane
• IUPAC Traditional name: 2-(2-aminoethanesulfonyl)propane
• Synonyms: 2-(isopropylsulfonyl)ethanamine

Database IDs

• CAS Number: 320337-16-4
• MDL Number: MFCD06213263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4634387
• LogD (pH = 7.4): -1.808899
• Log P: -0.8680049
• Molar Refractivity: 36.9876 cm^3
• Polarizability: 15.662954 Å^3
• Polar Surface Area: 60.16 Å^2