3-iodo-1λ6-thiolane-1,1-dione

• ChemBase ID: 309919
• Molecular Formular: C4H7IO2S
• Molecular Mass: 246.06665
• Monoisotopic Mass: 245.92114846
• SMILES: S1(=O)(=O)CC(CC1)I
• Canonical SMILES: IC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H7IO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2
• InChIKey: CGOFTYIAIKDBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-iodo-1λ^6-thiolane-1,1-dione
• Synonyms: 3-iodotetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD01680186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.050139695
• LogD (pH = 7.4): 0.050139695
• Log P: 0.050139695
• Molar Refractivity: 40.2217 cm^3
• Polarizability: 16.887358 Å^3
• Polar Surface Area: 34.14 Å^2