2-{2-[2-(2-hydroxyethanesulfinyl)ethoxy]ethanesulfinyl}ethan-1-ol

• ChemBase ID: 294901
• Molecular Formular: C8H18O5S2
• Molecular Mass: 258.35552
• Monoisotopic Mass: 258.05956568
• SMILES: O=S(CCO)CCOCCS(=O)CCO
• Canonical SMILES: OCCS(=O)CCOCCS(=O)CCO
• InChI: InChI=1S/C8H18O5S2/c9-1-5-14(11)7-3-13-4-8-15(12)6-2-10/h9-10H,1-8H2
• InChIKey: PRTJQASGTOVRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-hydroxyethanesulfinyl)ethoxy]ethanesulfinyl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(2-hydroxyethanesulfinyl)ethoxy]ethanesulfinyl}ethanol
• Synonyms: 2,2'-(Oxybis(2,1-ethanediylsulfinyl))bisethanol

Database IDs

• CAS Number: 167940-02-5
• PubChem SID: 180680432
• PubChem CID: 72710424

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.880676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8056788
• LogD (pH = 7.4): -3.8056788
• Log P: -3.8056788
• Molar Refractivity: 63.4403 cm^3
• Polarizability: 24.758234 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Purity: 95+%