3-bromo-1λ6-thiolane-1,1-dione

• ChemBase ID: 113528
• Molecular Formular: C4H7BrO2S
• Molecular Mass: 199.06618
• Monoisotopic Mass: 197.93501246
• SMILES: S1(=O)(=O)CC(CC1)Br
• Canonical SMILES: BrC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2
• InChIKey: IPOKQKBJDASROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-bromo-1λ^6-thiolane-1,1-dione
• Synonyms: 3-bromotetrahydrothiophene 1,1-dioxide; 3-Bromo-tetrahydro-thiophene 1,1-dioxide

Database IDs

• CAS Number: 14008-53-8
• MDL Number: MFCD00456581
• PubChem SID: 162100175
• PubChem CID: 95637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19840634
• LogD (pH = 7.4): -0.19840634
• Log P: -0.19840634
• Molar Refractivity: 34.8468 cm^3
• Polarizability: 14.557586 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.421

Product Information

• Purity: 95+%