2-[(4-bromophenyl)methyl]-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 236687
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: S1(=O)(=O)N(Cc2ccc(Br)cc2)CCC1
• Canonical SMILES: Brc1ccc(cc1)CN1CCCS1(=O)=O
• InChI: InChI=1S/C10H12BrNO2S/c11-10-4-2-9(3-5-10)8-12-6-1-7-15(12,13)14/h2-5H,1,6-8H2
• InChIKey: TYLGBYPNRCBPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-[(4-bromophenyl)methyl]-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD14648368
• PubChem SID: 164292597
• PubChem CID: 47176171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4459524
• LogD (pH = 7.4): 1.4459524
• Log P: 1.4459524
• Molar Refractivity: 63.1159 cm^3
• Polarizability: 25.143019 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%