5,7-diiodo-2H,3H-thieno[3,4-b][1,4]dioxine

• ChemBase ID: 65392
• Molecular Formular: C6H4I2O2S
• Molecular Mass: 393.9687
• Monoisotopic Mass: 393.80214637
• SMILES: s1c(c2c(c1I)OCCO2)I
• Canonical SMILES: Ic1sc(c2c1OCCO2)I
• InChI: InChI=1S/C6H4I2O2S/c7-5-3-4(6(8)11-5)10-2-1-9-3/h1-2H2
• InChIKey: XNVYOUBEESESHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diiodo-2H,3H-thieno[3,4-b][1,4]dioxine
• IUPAC Traditional name: 5,7-diiodo-2H,3H-thieno[3,4-b][1,4]dioxine
• Synonyms: 5,7-Diiodo-2,3-dihydrothieno[3,4-b][1,4]dioxine

Database IDs

• CAS Number: 640737-72-0
• MDL Number: MFCD19443896
• PubChem SID: 162031131
• PubChem CID: 22177485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4567013
• LogD (pH = 7.4): 3.4567013
• Log P: 3.4567013
• Molar Refractivity: 59.166 cm^3
• Polarizability: 24.447554 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%