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

• ChemBase ID: 286423
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: S1(=O)(=O)N(c2c(Br)cccc2)CCC1
• Canonical SMILES: Brc1ccccc1N1CCCS1(=O)=O
• InChI: InChI=1S/C9H10BrNO2S/c10-8-4-1-2-5-9(8)11-6-3-7-14(11,12)13/h1-2,4-5H,3,6-7H2
• InChIKey: XYPXIGBSXPLFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71703-14-5
• MDL Number: MFCD09934200
• PubChem SID: 180671954
• PubChem CID: 12544216

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: 23.33381 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.206

Product Information

• Purity: 95%; 95+%