3-[(2-ethylhexanesulfinyl)methyl]heptane

• ChemBase ID: 302237
• Molecular Formular: C16H34OS
• Molecular Mass: 274.50556
• Monoisotopic Mass: 274.23303671
• SMILES: CCCCC(CC)CS(=O)CC(CC)CCCC
• Canonical SMILES: CCCCC(CS(=O)CC(CCCC)CC)CC
• InChI: InChI=1S/C16H34OS/c1-5-9-11-15(7-3)13-18(17)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
• InChIKey: PGRIEACWYQKVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylhexanesulfinyl)methyl]heptane
• IUPAC Traditional name: 3-[(2-ethylhexanesulfinyl)methyl]heptane
• Synonyms: Bis(2-ethylhexyl) sulfoxide; 二(2-乙基己基)亚砜

Database IDs

• CAS Number: 82374-34-3
• EC Number: 000-000-0
• MDL Number: MFCD00040086
• Beilstein Number: 4973978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9416685
• LogD (pH = 7.4): 4.9416685
• Log P: 4.9416685
• Molar Refractivity: 84.9662 cm^3
• Polarizability: 33.84211 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4670

Safety Information

• TSCA Listed: 否