2-methyl-1-(2-methylpropanesulfinyl)propane

• ChemBase ID: 109919
• Molecular Formular: C8H18OS
• Molecular Mass: 162.29292
• Monoisotopic Mass: 162.1078362
• SMILES: CC(C)CS(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)CC(C)C)C
• InChI: InChI=1S/C8H18OS/c1-7(2)5-10(9)6-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: MCDJZKPTBCWNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-methylpropanesulfinyl)propane
• IUPAC Traditional name: 2-methyl-1-(2-methylpropanesulfinyl)propane
• Synonyms: DIISOBUTYL SULFOXIDE

Database IDs

• CAS Number: 3085-40-3
• PubChem SID: 162095846
• PubChem CID: 18328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3851191
• LogD (pH = 7.4): 1.3851191
• Log P: 1.3851191
• Molar Refractivity: 48.1582 cm^3
• Polarizability: 19.080818 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213032

MP Biomedicals Rare Chemical collection