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

• ChemBase ID: 241488
• Molecular Formular: C5H10BrNO2S
• Molecular Mass: 228.1074
• Monoisotopic Mass: 226.96156157
• SMILES: S1(=O)(=O)N(CCBr)CCC1
• Canonical SMILES: BrCCN1CCCS1(=O)=O
• InChI: InChI=1S/C5H10BrNO2S/c6-2-4-7-3-1-5-10(7,8)9/h1-5H2
• InChIKey: HBTCMPVZDRHOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12093008
• PubChem SID: 164297398
• PubChem CID: 43620015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19728826
• LogD (pH = 7.4): -0.19728826
• Log P: -0.19728826
• Molar Refractivity: 43.2073 cm^3
• Polarizability: 17.512104 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.195

Product Information

• Purity: 95%