2-(5-bromo-2-methylphenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 268662
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: S1(=O)(=O)N(c2cc(ccc2C)Br)CCC1
• Canonical SMILES: Brc1ccc(c(c1)N1CCCS1(=O)=O)C
• InChI: InChI=1S/C10H12BrNO2S/c1-8-3-4-9(11)7-10(8)12-5-2-6-15(12,13)14/h3-4,7H,2,5-6H2,1H3
• InChIKey: IAMBIPANMJYCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(5-bromo-2-methylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(5-bromo-2-methylphenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD12065859
• PubChem SID: 164324572
• PubChem CID: 43806231

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8928591
• LogD (pH = 7.4): 1.8928591
• Log P: 1.8928591
• Molar Refractivity: 63.3221 cm^3
• Polarizability: 25.069782 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%