3-bromo-1$l^{6}-thietane-1,1-dione

• ChemBase ID: 52873
• Molecular Formular: C3H5BrO2S
• Molecular Mass: 185.0396
• Monoisotopic Mass: 183.9193624
• SMILES: S1(=O)(=O)CC(C1)Br
• Canonical SMILES: BrC1CS(=O)(=O)C1
• InChI: InChI=1S/C3H5BrO2S/c4-3-1-7(5,6)2-3/h3H,1-2H2
• InChIKey: XSEKMFLQQOEVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1$l^{6}-thietane-1,1-dione
• IUPAC Traditional name: 3-bromo-1$l^{6}-thietane-1,1-dione
• Synonyms: 3-Bromothietane 1,1-dioxide

Database IDs

• CAS Number: 59463-72-8
• MDL Number: MFCD11870754
• PubChem SID: 162057636
• PubChem CID: 302539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.25836608
• LogD (pH = 7.4): -0.25836608
• Log P: -0.25836608
• Molar Refractivity: 29.5678 cm^3
• Polarizability: 12.789854 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%