3-[(1-hydroxypentan-3-yl)sulfanyl]pentan-1-ol

• ChemBase ID: 107414
• Molecular Formular: C10H22O2S
• Molecular Mass: 206.34548
• Monoisotopic Mass: 206.13405094
• SMILES: CCC(CCO)SC(CC)CCO
• Canonical SMILES: OCCC(SC(CCO)CC)CC
• InChI: InChI=1S/C10H22O2S/c1-3-9(5-7-11)13-10(4-2)6-8-12/h9-12H,3-8H2,1-2H3
• InChIKey: JGVNSMWRWNDMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-hydroxypentan-3-yl)sulfanyl]pentan-1-ol
• IUPAC Traditional name: 3-[(1-hydroxypentan-3-yl)sulfanyl]pentan-1-ol
• Synonyms: β-HYDROXYETHYL-n-PROPYL SULFIDE

Database IDs

• PubChem SID: 162106034
• PubChem CID: 44135593

CALCULATED PROPERTIES

• Acid pKa: 15.637097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4263779
• LogD (pH = 7.4): 1.4263779
• Log P: 1.4263779
• Molar Refractivity: 59.2895 cm^3
• Polarizability: 23.44881 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203612

MP Biomedicals Rare Chemical collection