16-sulfanylhexadecan-1-ol

• ChemBase ID: 10784
• Molecular Formular: C16H34OS
• Molecular Mass: 274.50556
• Monoisotopic Mass: 274.23303671
• SMILES: C(CCCCCCCCCCCCCCCS)O
• Canonical SMILES: OCCCCCCCCCCCCCCCCS
• InChI: InChI=1S/C16H34OS/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
• InChIKey: GRUQGBJWKWOITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-sulfanylhexadecan-1-ol
• IUPAC Traditional name: 16-sulfanylhexadecan-1-ol
• Synonyms: 16-Mercapto-1-hexadecanol

Database IDs

• CAS Number: 114896-32-1
• MDL Number: MFCD03701687
• PubChem SID: 160974091
• PubChem CID: 3763246

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.9548287
• LogD (pH = 7.4): 5.9542
• Log P: 5.954837
• Molar Refractivity: 85.3042 cm^3
• Polarizability: 33.90415 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false