3-methyl-1-(3-methylbutanesulfonyl)butane

• ChemBase ID: 108603
• Molecular Formular: C10H22O2S
• Molecular Mass: 206.34548
• Monoisotopic Mass: 206.13405094
• SMILES: CC(C)CCS(=O)(=O)CCC(C)C
• Canonical SMILES: CC(CCS(=O)(=O)CCC(C)C)C
• InChI: InChI=1S/C10H22O2S/c1-9(2)5-7-13(11,12)8-6-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: FBSPARWZQMEZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(3-methylbutanesulfonyl)butane
• IUPAC Traditional name: 3-methyl-1-(3-methylbutanesulfonyl)butane
• Synonyms: DIISOAMYL SULFONE

Database IDs

• PubChem SID: 162106222
• PubChem CID: 1991268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2252429
• LogD (pH = 7.4): 2.2252429
• Log P: 2.2252429
• Molar Refractivity: 57.2114 cm^3
• Polarizability: 23.319593 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208030

MP Biomedicals Rare Chemical collection