1-(hexane-1-sulfinyl)hexane

• ChemBase ID: 107503
• Molecular Formular: C12H26OS
• Molecular Mass: 218.39924
• Monoisotopic Mass: 218.17043645
• SMILES: CCCCCCS(=O)CCCCCC
• Canonical SMILES: CCCCCCS(=O)CCCCCC
• InChI: InChI=1S/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: DLEXINLCPPEMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexane-1-sulfinyl)hexane
• IUPAC Traditional name: hexyl sulfoxide
• Synonyms: DI-n-HEXYL SULFOXIDE

Database IDs

• CAS Number: 2180-20-3
• PubChem SID: 162094585
• PubChem CID: 16593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3225856
• LogD (pH = 7.4): 3.3225856
• Log P: 3.3225856
• Molar Refractivity: 66.821 cm^3
• Polarizability: 26.45949 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204004

MP Biomedicals Rare Chemical collection