2-(2-aminoethanesulfinyl)-2-methylpropane

• ChemBase ID: 273804
• Molecular Formular: C6H15NOS
• Molecular Mass: 149.2544
• Monoisotopic Mass: 149.08743511
• SMILES: S(=O)(C(C)(C)C)CCN
• Canonical SMILES: NCCS(=O)C(C)(C)C
• InChI: InChI=1S/C6H15NOS/c1-6(2,3)9(8)5-4-7/h4-5,7H2,1-3H3
• InChIKey: XQUVDHRTWQXLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethanesulfinyl)-2-methylpropane
• IUPAC Traditional name: 2-(2-aminoethanesulfinyl)-2-methylpropane
• Synonyms: 2-[(2-aminoethane)sulfinyl]-2-methylpropane

Database IDs

• MDL Number: MFCD14612877
• PubChem SID: 164329714
• PubChem CID: 54592933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.447481
• LogD (pH = 7.4): -2.1357515
• Log P: -0.5421329
• Molar Refractivity: 42.48 cm^3
• Polarizability: 16.921494 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.316

Product Information

• Purity: 95%