3-methyl-1-(3-methylbutanesulfinyl)butane

• ChemBase ID: 109917
• Molecular Formular: C10H22OS
• Molecular Mass: 190.34608
• Monoisotopic Mass: 190.13913632
• SMILES: CC(C)CCS(=O)CCC(C)C
• Canonical SMILES: CC(CCS(=O)CCC(C)C)C
• InChI: InChI=1S/C10H22OS/c1-9(2)5-7-12(11)8-6-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: WXYDKGMJJFFORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(3-methylbutanesulfinyl)butane
• IUPAC Traditional name: 3-methyl-1-(3-methylbutanesulfinyl)butane
• Synonyms: DIISOAMYL SULFOXIDE

Database IDs

• CAS Number: 7726-23-0
• PubChem SID: 162095601
• PubChem CID: 24407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.118349
• LogD (pH = 7.4): 2.118349
• Log P: 2.118349
• Molar Refractivity: 57.5142 cm^3
• Polarizability: 22.769438 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213030

MP Biomedicals Rare Chemical collection