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155861-77-1 molecular structure
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2H,3H,4H-thieno[3,4-b][1,4]dioxepine

ChemBase ID: 141381
Molecular Formular: C7H8O2S
Molecular Mass: 156.20222
Monoisotopic Mass: 156.0245005
SMILES and InChIs

SMILES:
c1c2c(cs1)OCCCO2
Canonical SMILES:
C1COc2c(OC1)csc2
InChI:
InChI=1S/C7H8O2S/c1-2-8-6-4-10-5-7(6)9-3-1/h4-5H,1-3H2
InChIKey:
WNOOCRQGKGWSJE-UHFFFAOYSA-N

Cite this record

CBID:141381 http://www.chembase.cn/molecule-141381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H,4H-thieno[3,4-b][1,4]dioxepine
IUPAC Traditional name
2H,3H,4H-thieno[3,4-b][1,4]dioxepine
Synonyms
ProDOT
3,4-Dihydro-2H-thieno[3,4-b][1,4]dioxepin
3,4-Propylenedioxythiophene
3,4-二氢-2H-噻吩并[3,4-b][1,4]二氧杂环庚
3,4-亚丙基二氧噻吩
CAS Number
155861-77-1
MDL Number
MFCD08276807
PubChem SID
24884477
162235615
PubChem CID
10558853

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
660485 external link Add to cart Please log in.
Data Source Data ID
PubChem 10558853 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3267801  LogD (pH = 7.4) 1.3267801 
Log P 1.3267801  Molar Refractivity 38.9866 cm3
Polarizability 15.159198 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)
Melting Point
79-83 °C 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H8O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660485 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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