(3R,4R)-3,4-dibromo-1λ6-thiolane-1,1-dione

• ChemBase ID: 121521
• Molecular Formular: C4H6Br2O2S
• Molecular Mass: 277.96224
• Monoisotopic Mass: 275.84552443
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)Br)Br
• Canonical SMILES: Br[C@@H]1CS(=O)(=O)C[C@H]1Br
• InChI: InChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m1/s1
• InChIKey: CGWKQCYAMPDEGC-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dibromo-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3R,4R)-3,4-dibromo-1λ^6-thiolane-1,1-dione
• Synonyms: (3R,4R)-3,4-dibromotetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162215874
• PubChem CID: 2772114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6513861
• LogD (pH = 7.4): 0.6513861
• Log P: 0.6513861
• Molar Refractivity: 41.5648 cm^3
• Polarizability: 17.675764 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true