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212769-23-8 molecular structure
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ethyl 2-[(4-ethoxyphenyl)sulfanyl]propanoate

ChemBase ID: 811857
Molecular Formular: C13H18O3S
Molecular Mass: 254.34522
Monoisotopic Mass: 254.09766544
SMILES and InChIs

SMILES:
C(=O)(C(C)Sc1ccc(cc1)OCC)OCC
Canonical SMILES:
CCOC(=O)C(Sc1ccc(cc1)OCC)C
InChI:
InChI=1S/C13H18O3S/c1-4-15-11-6-8-12(9-7-11)17-10(3)13(14)16-5-2/h6-10H,4-5H2,1-3H3
InChIKey:
NTORWPCYEHSJES-UHFFFAOYSA-N

Cite this record

CBID:811857 http://www.chembase.cn/molecule-811857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(4-ethoxyphenyl)sulfanyl]propanoate
IUPAC Traditional name
ethyl 2-[(4-ethoxyphenyl)sulfanyl]propanoate
Synonyms
2-[(4-ETHOXYPHENYL)THIO]-PROPANOIC ACID ETHYL ESTER
CAS Number
212769-23-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31301 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31301 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0387154  LogD (pH = 7.4) 3.0387154 
Log P 3.0387154  Molar Refractivity 70.2725 cm3
Polarizability 27.702509 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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