2-methanesulfinyl-2-methylpropane

• ChemBase ID: 302224
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: CC(C)(C)S(=O)C
• Canonical SMILES: CS(=O)C(C)(C)C
• InChI: InChI=1S/C5H12OS/c1-5(2,3)7(4)6/h1-4H3
• InChIKey: YPRPSRLQZMDWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfinyl-2-methylpropane
• IUPAC Traditional name: 2-methanesulfinyl-2-methylpropane
• Synonyms: Methyl tert-butyl sulfoxide; tert-Butyl methyl sulfoxide; 叔丁基甲砜

Database IDs

• CAS Number: 14094-11-2
• MDL Number: MFCD00041528
• Beilstein Number: 1815804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.102661654
• LogD (pH = 7.4): 0.102661654
• Log P: 0.102661654
• Molar Refractivity: 34.4476 cm^3
• Polarizability: 13.5528555 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-66°C/10mm
• Refractive Index: 1.4730

Safety Information

• TSCA Listed: 否

Product Information

• Purity: tech 85%