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

• ChemBase ID: 122399
• Molecular Formular: C5H6BrNO2S
• Molecular Mass: 224.07564
• Monoisotopic Mass: 222.93026144
• SMILES: N1(C(=O)SCC1=O)CCBr
• Canonical SMILES: BrCCN1C(=O)CSC1=O
• InChI: InChI=1S/C5H6BrNO2S/c6-1-2-7-4(8)3-10-5(7)9/h1-3H2
• InChIKey: ILPFZCPNULAAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216752
• PubChem CID: 16392506

CALCULATED PROPERTIES

• Acid pKa: 18.079313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79589695
• LogD (pH = 7.4): 0.79589695
• Log P: 0.79589695
• Molar Refractivity: 42.7631 cm^3
• Polarizability: 16.623137 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true