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

• ChemBase ID: 281213
• Molecular Formular: C6H12O3S
• Molecular Mass: 164.22268
• Monoisotopic Mass: 164.05071524
• SMILES: S1(=O)(=O)CC(CC1)CCO
• Canonical SMILES: OCCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H12O3S/c7-3-1-6-2-4-10(8,9)5-6/h6-7H,1-5H2
• InChIKey: VTZBGOGKRKZJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(1,1-dioxidotetrahydrothien-3-yl)ethanol; 2-(1,1-dioxidotetrahydro-3-thienyl)ethanol

Database IDs

• MDL Number: MFCD11099935
• PubChem SID: 180666744
• PubChem CID: 20622991

CALCULATED PROPERTIES

• Acid pKa: 15.963576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2179329
• LogD (pH = 7.4): -1.2179329
• Log P: -1.2179329
• Molar Refractivity: 38.9093 cm^3
• Polarizability: 15.918809 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.923

Product Information

• Purity: 95%