3-(2-hydroxyethoxy)-1λ6-thiolane-1,1-dione

• ChemBase ID: 113540
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S1(=O)(=O)CC(CC1)OCCO
• Canonical SMILES: OCCOC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H12O4S/c7-2-3-10-6-1-4-11(8,9)5-6/h6-7H,1-5H2
• InChIKey: CMIJZFZLNQNCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethoxy)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-hydroxyethoxy)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[(1,1-Dioxidotetrahydro-3-thienyl)oxy]ethanol; 2-[(1,1-Dioxidotetrahydro-3-thienyl)oxy]ethanol

Database IDs

• CAS Number: 25935-87-9
• MDL Number: MFCD00519627
• PubChem SID: 162098982
• PubChem CID: 3684906

CALCULATED PROPERTIES

• Acid pKa: 15.120516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7854689
• LogD (pH = 7.4): -1.7854689
• Log P: -1.7854689
• Molar Refractivity: 39.8558 cm^3
• Polarizability: 16.673334 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.115

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C6H12O4S

DETAILS

Sigma Aldrich - CBR00423

Other Notes
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Legal Information
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