2-(3-bromophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 268489
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: S1(=O)(=O)N(c2cc(Br)ccc2)CCC1
• Canonical SMILES: Brc1cccc(c1)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H10BrNO2S/c10-8-3-1-4-9(7-8)11-5-2-6-14(11,12)13/h1,3-4,7H,2,5-6H2
• InChIKey: PDZFOXCQQCMSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(3-bromophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(3-Bromophenyl)isothiazolidine 1,1-dioxide; 2-(3-bromophenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• CAS Number: 71703-15-6
• MDL Number: MFCD09933299
• PubChem SID: 164324399
• PubChem CID: 12544217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3794377
• LogD (pH = 7.4): 1.3794377
• Log P: 1.3794377
• Molar Refractivity: 58.2809 cm^3
• Polarizability: 23.32925 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%; 95+%