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640737-72-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:65392 http://www.chembase.cn/molecule-65392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
640737-72-0
MDL Number
MFCD19443896
PubChem SID
162031131
PubChem CID
22177485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070731 external link Add to cart Please log in.
Data Source Data ID
PubChem 22177485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4567013  LogD (pH = 7.4) 3.4567013 
Log P 3.4567013  Molar Refractivity 59.166 cm3
Polarizability 24.447554 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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