4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate

• ChemBase ID: 268895
• Molecular Formular: C9H13NO4S
• Molecular Mass: 231.26882
• Monoisotopic Mass: 231.0565289
• SMILES: N1(C(=O)SCC1=O)CCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCCN1C(=O)CSC1=O
• InChI: InChI=1S/C9H13NO4S/c1-7(11)14-5-3-2-4-10-8(12)6-15-9(10)13/h2-6H2,1H3
• InChIKey: QJYQNXLXCKTRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate
• IUPAC Traditional name: 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate
• Synonyms: 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate

Database IDs

• MDL Number: MFCD16817450
• PubChem SID: 164324805
• PubChem CID: 50986324

CALCULATED PROPERTIES

• Acid pKa: 18.080677
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27425763
• LogD (pH = 7.4): 0.27425763
• Log P: 0.27425763
• Molar Refractivity: 55.3901 cm^3
• Polarizability: 21.85186 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.359

Product Information

• Purity: 95%