1-(hexadecylsulfanyl)hexadecane

• ChemBase ID: 108343
• Molecular Formular: C32H66S
• Molecular Mass: 482.93144
• Monoisotopic Mass: 482.48852311
• SMILES: CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H66S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
• InChIKey: OILQNNHOQFRDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecylsulfanyl)hexadecane
• IUPAC Traditional name: 1-(hexadecylsulfanyl)hexadecane
• Synonyms: DIHEXADECYL SULFIDE

Database IDs

• CAS Number: 3312-77-4
• EC Number: 222-002-2
• PubChem SID: 162094363
• PubChem CID: 76823

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.333469
• LogD (pH = 7.4): 14.333469
• Log P: 14.333469
• Molar Refractivity: 157.1613 cm^3
• Polarizability: 62.888115 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207008

MP Biomedicals Rare Chemical collection