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67443-55-4 molecular structure
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ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate

ChemBase ID: 168505
Molecular Formular: C15H21NO3S
Molecular Mass: 295.39714
Monoisotopic Mass: 295.12421454
SMILES and InChIs

SMILES:
c1ccc(cc1SC(=O)N(CC)CC)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cc1cccc(c1)SC(=O)N(CC)CC
InChI:
InChI=1S/C15H21NO3S/c1-4-16(5-2)15(18)20-13-9-7-8-12(10-13)11-14(17)19-6-3/h7-10H,4-6,11H2,1-3H3
InChIKey:
GEEYLLFVCQFBLI-UHFFFAOYSA-N

Cite this record

CBID:168505 http://www.chembase.cn/molecule-168505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate
IUPAC Traditional name
ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate
Synonyms
3-[[(Diethylamino)carbonyl]thio]benzeneacetic Acid Ethyl Ester
Ethyl 3-(S-Diethylthiocarbamoyl)phenylacetate
CAS Number
67443-55-4
PubChem SID
162262637
PubChem CID
12423428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E916460 external link Add to cart
PubChem 12423428 external link
Data Source Data ID Price
TRC
E916460 external link Add to cart Please log in.
Data Source Data ID
PubChem 12423428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0229342  LogD (pH = 7.4) 3.0229342 
Log P 3.0229342  Molar Refractivity 82.4263 cm3
Polarizability 31.935907 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Toluene expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E916460 external link
A useful synthetic intermediate for the preparation of novel antiinflammatory agents.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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