2-(4-bromo-3-methylphenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 264687
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: S1(=O)(=O)N(c2cc(c(cc2)Br)C)CCC1
• Canonical SMILES: Brc1ccc(cc1C)N1CCCS1(=O)=O
• InChI: InChI=1S/C10H12BrNO2S/c1-8-7-9(3-4-10(8)11)12-5-2-6-15(12,13)14/h3-4,7H,2,5-6H2,1H3
• InChIKey: ZVJDZMGIZMQYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(4-bromo-3-methylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(4-bromo-3-methylphenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09936816
• PubChem SID: 164320597
• PubChem CID: 24698022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8928591
• LogD (pH = 7.4): 1.8928591
• Log P: 1.8928591
• Molar Refractivity: 63.3221 cm^3
• Polarizability: 25.070545 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%