3,4-dibromo-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 121622
• Molecular Formular: C5H8Br2O2S
• Molecular Mass: 291.98882
• Monoisotopic Mass: 289.8611745
• SMILES: S1(=O)(=O)CC(C(C1)Br)(Br)C
• Canonical SMILES: BrC1CS(=O)(=O)CC1(C)Br
• InChI: InChI=1S/C5H8Br2O2S/c1-5(7)3-10(8,9)2-4(5)6/h4H,2-3H2,1H3
• InChIKey: NRTPKWCCOPMHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3,4-dibromo-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: 3,4-dibromo-3-methyltetrahydrothiophene 1,1-dioxide; 3,4-dibromo-3-methyl-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD00195915
• PubChem SID: 162215975
• PubChem CID: 5020529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9319628
• LogD (pH = 7.4): 0.9319628
• Log P: 0.9319628
• Molar Refractivity: 46.203 cm^3
• Polarizability: 19.425352 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%