3-(bromomethyl)-2,5-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 310539
• Molecular Formular: C5H7BrO2S
• Molecular Mass: 211.07688
• Monoisotopic Mass: 209.93501246
• SMILES: S1(=O)(=O)CC(=CC1)CBr
• Canonical SMILES: BrCC1=CCS(=O)(=O)C1
• InChI: InChI=1S/C5H7BrO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2-4H2
• InChIKey: OQRRQSOMYYJAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00456654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13822535
• LogD (pH = 7.4): -0.13822535
• Log P: -0.13822535
• Molar Refractivity: 40.8078 cm^3
• Polarizability: 16.080599 Å^3
• Polar Surface Area: 34.14 Å^2