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

• ChemBase ID: 137223
• Molecular Formular: C4H6Br2O2S
• Molecular Mass: 277.96224
• Monoisotopic Mass: 275.84552443
• SMILES: C1[C@@H]([C@H](CS1(=O)=O)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-/m0/s1
• InChIKey: CGWKQCYAMPDEGC-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4-dibromo-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3,4-dibromo-1λ^6-thiolane-1,1-dione
• Synonyms: trans-3,4-Dibromosulfolane; trans-3,4-Dibromotetrahydrothiophene 1,1-dioxide; 反式-3,4-二溴代环丁砜; 反式-3,4-二溴四氢噻吩-1,1-二氧化物

Database IDs

• CAS Number: 7311-84-4
• MDL Number: MFCD00153953
• PubChem SID: 162231488
• PubChem CID: 1269050

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

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6Br2O2S