2-(decylsulfanyl)ethan-1-ol

• ChemBase ID: 109188
• Molecular Formular: C12H26OS
• Molecular Mass: 218.39924
• Monoisotopic Mass: 218.17043645
• SMILES: CCCCCCCCCCSCCO
• Canonical SMILES: CCCCCCCCCCSCCO
• InChI: InChI=1S/C12H26OS/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3
• InChIKey: MWVYOMQTCFCPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decylsulfanyl)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-decylthio-
• Synonyms: n-DECYL 2-HYDROXYETHYL SULFIDE

Database IDs

• CAS Number: 41891-88-7
• PubChem SID: 162094514
• PubChem CID: 96654

CALCULATED PROPERTIES

• Acid pKa: 15.547428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.161325
• LogD (pH = 7.4): 4.161325
• Log P: 4.161325
• Molar Refractivity: 66.916 cm^3
• Polarizability: 26.527567 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210142

MP Biomedicals Rare Chemical collection