2-methylpropane-2-sulfinamide

• ChemBase ID: 236541
• Molecular Formular: C4H11NOS
• Molecular Mass: 121.20124
• Monoisotopic Mass: 121.05613498
• SMILES: [S+](C(C)(C)C)([O-])N
• Canonical SMILES: CC([S+](N)[O-])(C)C
• InChI: InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
• InChIKey: CESUXLKAADQNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-2-sulfinamide
• IUPAC Traditional name: tert-butanesulfinamide
• Synonyms: 2-methylpropane-2-sulfinamide

Database IDs

• MDL Number: MFCD01863616
• PubChem SID: 164292451
• PubChem CID: 3382465

CALCULATED PROPERTIES

• Acid pKa: 8.464857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.704751
• LogD (pH = 7.4): -0.7400064
• Log P: -0.7042823
• Molar Refractivity: 31.9851 cm^3
• Polarizability: 13.3740015 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.096

Product Information

• Purity: 95%