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

• ChemBase ID: 124170
• Molecular Formular: C4H5BrO2S
• Molecular Mass: 197.0503
• Monoisotopic Mass: 195.9193624
• SMILES: S1(=O)(=O)C(=CCC1)Br
• Canonical SMILES: BrC1=CCCS1(=O)=O
• InChI: InChI=1S/C4H5BrO2S/c5-4-2-1-3-8(4,6)7/h2H,1,3H2
• InChIKey: IXIQTIKATBUZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 2-bromo-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 5-bromo-2,3-dihydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 56879-03-9
• MDL Number: MFCD00154890
• PubChem SID: 162218523
• PubChem CID: 14471584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0759611
• LogD (pH = 7.4): 1.0759611
• Log P: 1.0759611
• Molar Refractivity: 34.1406 cm^3
• Polarizability: 14.322417 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true