ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate

C14H18O4S — CID 113218278

IUPACethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)CSC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-17-12(15)10-19-13(14(16)18-4-2)11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyDWQWMYQVEQQENB-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate

ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate (PubChem CID 113218278) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
PubChem CID113218278
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)CSC(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-17-12(15)10-19-13(14(16)18-4-2)11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyDWQWMYQVEQQENB-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 107746314
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
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ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
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ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
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ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
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ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
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ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate
CID 64615868
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
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ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate (CID 113218278) is ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate is CCOC(=O)CSC(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate?
The InChIKey is DWQWMYQVEQQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-17-12(15)10-19-13(14(16)18-4-2)11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate?
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate has a molecular weight of 282.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 113218278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).