3-(4-hydroxybutyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 269003
• Molecular Formular: C7H11NO3S
• Molecular Mass: 189.23214
• Monoisotopic Mass: 189.04596422
• SMILES: N1(C(=O)SCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CSC1=O
• InChI: InChI=1S/C7H11NO3S/c9-4-2-1-3-8-6(10)5-12-7(8)11/h9H,1-5H2
• InChIKey: WYAXFFNNECRKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxybutyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(4-hydroxybutyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(4-hydroxybutyl)-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12186776
• PubChem SID: 164324913
• PubChem CID: 43509837

CALCULATED PROPERTIES

• Acid pKa: 15.96915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1668678
• LogD (pH = 7.4): -0.1668678
• Log P: -0.1668678
• Molar Refractivity: 46.2386 cm^3
• Polarizability: 17.995085 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.305

Product Information

• Purity: 95%