2-(2-hydroxyethyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 268056
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: S1(=O)(=O)N(CCO)CCC1
• Canonical SMILES: OCCN1CCCS1(=O)=O
• InChI: InChI=1S/C5H11NO3S/c7-4-3-6-2-1-5-10(6,8)9/h7H,1-5H2
• InChIKey: QIPPPPIUALZMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(2-hydroxyethyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(2-hydroxyethyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD12093050
• PubChem SID: 164323966
• PubChem CID: 43620085

CALCULATED PROPERTIES

• Acid pKa: 15.543032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7373754
• LogD (pH = 7.4): -1.7373754
• Log P: -1.7373754
• Molar Refractivity: 37.1728 cm^3
• Polarizability: 15.265558 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.928

Product Information

• Purity: 95%