3-bromo-4-methyl-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

• ChemBase ID: 85157
• Molecular Formular: C5H7BrO2S
• Molecular Mass: 211.07688
• Monoisotopic Mass: 209.93501246
• SMILES: S1(=O)(=O)C=C(C)C(C1)Br
• Canonical SMILES: BrC1CS(=O)(=O)C=C1C
• InChI: InChI=1S/C5H7BrO2S/c1-4-2-9(7,8)3-5(4)6/h2,5H,3H2,1H3
• InChIKey: DEUTYJVGWAZEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 3-bromo-4-methyl-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-bromo-4-methyl-2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 3-bromo-4-methyl-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-bromo-4-methyl-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione; 3-Bromo-4-methyl-2,3-dihydro-thiophene 1,1-dioxide

Database IDs

• CAS Number: 65017-48-3
• MDL Number: MFCD00196007
• PubChem SID: 162072273
• PubChem CID: 535288

CALCULATED PROPERTIES

• Acid pKa: 14.158872
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3611197
• LogD (pH = 7.4): 0.36111963
• Log P: 0.3611197
• Molar Refractivity: 39.0389 cm^3
• Polarizability: 16.082844 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.247

Product Information

• Purity: 95+%