3-(2-bromoethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 268543
• Molecular Formular: C6H11BrO2S
• Molecular Mass: 227.11934
• Monoisotopic Mass: 225.96631259
• SMILES: S1(=O)(=O)CC(CC1)CCBr
• Canonical SMILES: BrCCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H11BrO2S/c7-3-1-6-2-4-10(8,9)5-6/h6H,1-5H2
• InChIKey: ZPHGSPMHSCJYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-bromoethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(2-bromoethyl)-1$l^{6}-thiolane-1,1-dione; 3-(2-bromoethyl)tetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD11099936
• PubChem SID: 164324453
• PubChem CID: 43810953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32215416
• LogD (pH = 7.4): 0.32215416
• Log P: 0.32215416
• Molar Refractivity: 44.9438 cm^3
• Polarizability: 18.125042 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%