2-[(1-hydroxyhexan-2-yl)sulfanyl]hexan-1-ol

• ChemBase ID: 110382
• Molecular Formular: C12H26O2S
• Molecular Mass: 234.39864
• Monoisotopic Mass: 234.16535107
• SMILES: CCCCC(CO)SC(CO)CCCC
• Canonical SMILES: CCCCC(SC(CCCC)CO)CO
• InChI: InChI=1S/C12H26O2S/c1-3-5-7-11(9-13)15-12(10-14)8-6-4-2/h11-14H,3-10H2,1-2H3
• InChIKey: OORPDOOPGDTJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxyhexan-2-yl)sulfanyl]hexan-1-ol
• IUPAC Traditional name: 2-[(1-hydroxyhexan-2-yl)sulfanyl]hexan-1-ol
• Synonyms: n-BUTYL-2-HYDROXYETHYL SULFIDE

Database IDs

• CAS Number: 5331-37-3
• PubChem SID: 162095803
• PubChem CID: 44135412

CALCULATED PROPERTIES

• Acid pKa: 14.792463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9288256
• LogD (pH = 7.4): 2.9288256
• Log P: 2.9288256
• Molar Refractivity: 68.1167 cm^3
• Polarizability: 27.134165 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214796

MP Biomedicals Rare Chemical collection