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259139-19-0 molecular structure
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3,3-diethyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine

ChemBase ID: 140217
Molecular Formular: C11H16O2S
Molecular Mass: 212.30854
Monoisotopic Mass: 212.08710075
SMILES and InChIs

SMILES:
CCC1(COc2cscc2OC1)CC
Canonical SMILES:
CCC1(CC)COc2c(OC1)csc2
InChI:
InChI=1S/C11H16O2S/c1-3-11(4-2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3
InChIKey:
HMKHKPKUPVRLOW-UHFFFAOYSA-N

Cite this record

CBID:140217 http://www.chembase.cn/molecule-140217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-diethyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine
IUPAC Traditional name
3,3-diethyl-2H,4H-thieno[3,4-b][1,4]dioxepine
Synonyms
3,3-Diethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin
EDOT analog
3,4-(2′,2′-Diethylpropylene)dioxythiophene
3,3-二乙基-3,4-二氢-2H-噻吩并[3,4-b][1,4]二氧杂环庚
EDOT 类似物
3,4-(2′,2′-二乙基丙烯)二氧噻吩
CAS Number
259139-19-0
MDL Number
MFCD08705267
PubChem SID
162234461
24885029
PubChem CID
11736003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669210 external link Add to cart Please log in.
Data Source Data ID
PubChem 11736003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1875925  LogD (pH = 7.4) 3.1875925 
Log P 3.1875925  Molar Refractivity 56.9479 cm3
Polarizability 22.488592 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.109 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.534 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669210 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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