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14062-27-2 molecular structure
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ethyl 2-[4-(methylsulfanyl)phenyl]acetate

ChemBase ID: 90203
Molecular Formular: C11H14O2S
Molecular Mass: 210.29266
Monoisotopic Mass: 210.07145069
SMILES and InChIs

SMILES:
O=C(Cc1ccc(cc1)SC)OCC
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)SC
InChI:
InChI=1S/C11H14O2S/c1-3-13-11(12)8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey:
ZLQPAONBGBXGFN-UHFFFAOYSA-N

Cite this record

CBID:90203 http://www.chembase.cn/molecule-90203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[4-(methylsulfanyl)phenyl]acetate
IUPAC Traditional name
ethyl 2-[4-(methylsulfanyl)phenyl]acetate
Synonyms
4-(Methylthio)phenylacetic acid ethyl ester
Ethyl [4-(methylthio)phenyl]acetate
CAS Number
14062-27-2
PubChem SID
162077041
PubChem CID
10512649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59459 external link Add to cart Please log in.
Data Source Data ID
PubChem 10512649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7419133  LogD (pH = 7.4) 2.7419133 
Log P 2.7419133  Molar Refractivity 59.6422 cm3
Polarizability 23.337795 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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