3-bromo-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 113423
• Molecular Formular: C4H5BrO2S
• Molecular Mass: 197.0503
• Monoisotopic Mass: 195.9193624
• SMILES: S1(=O)(=O)C=CC(C1)Br
• Canonical SMILES: BrC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C4H5BrO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3H2
• InChIKey: OFHNLUNDNLABJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-bromo-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-bromo-2,3-dihydrothiophene 1,1-dioxide; 3-Bromo-2,3-dihydro-thiophene 1,1-dioxide

Database IDs

• CAS Number: 53336-42-8
• MDL Number: MFCD00462449
• PubChem SID: 162098390
• PubChem CID: 99822

CALCULATED PROPERTIES

• Acid pKa: 13.835717
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.11775843
• LogD (pH = 7.4): 0.117758274
• Log P: 0.11775843
• Molar Refractivity: 34.7569 cm^3
• Polarizability: 14.30166 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 55°C
• Partition Coefficient: 0.203
• Hydrophobicity(logP): -0.595

Product Information

• Purity: 95%; 95+%