4-iodo-1λ6-thiane-1,1-dione

• ChemBase ID: 237952
• Molecular Formular: C5H9IO2S
• Molecular Mass: 260.09323
• Monoisotopic Mass: 259.93679853
• SMILES: S1(=O)(=O)CCC(CC1)I
• Canonical SMILES: IC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H9IO2S/c6-5-1-3-9(7,8)4-2-5/h5H,1-4H2
• InChIKey: IOXKSWHPUFIKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-iodo-1λ^6-thiane-1,1-dione
• Synonyms: 4-iodo-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD22375308
• PubChem SID: 164293862
• PubChem CID: 58512151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18805316
• LogD (pH = 7.4): 0.18805316
• Log P: 0.18805316
• Molar Refractivity: 45.4237 cm^3
• Polarizability: 18.660223 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.238

Product Information

• Purity: 95%