ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate

C20H22O4S — CID 13459906

IUPACethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(Oc2ccccc2)cc1)SCC
InChIInChI=1S/C20H22O4S/c1-3-23-20(22)19(25-4-2)14-18(21)15-10-12-17(13-11-15)24-16-8-6-5-7-9-16/h5-13,19H,3-4,14H2,1-2H3
InChIKeyKXWMPLDSPGLELZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.74
Rot. Bonds9

About ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate

ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate (PubChem CID 13459906) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate
PubChem CID13459906
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Nameethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(Oc2ccccc2)cc1)SCC
InChIInChI=1S/C20H22O4S/c1-3-23-20(22)19(25-4-2)14-18(21)15-10-12-17(13-11-15)24-16-8-6-5-7-9-16/h5-13,19H,3-4,14H2,1-2H3
InChIKeyKXWMPLDSPGLELZ-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate
CID 13459926
2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid
CID 13276500
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990
butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate?
The IUPAC name of ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate (CID 13459906) is ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate is CCOC(=O)C(CC(=O)c1ccc(Oc2ccccc2)cc1)SCC.
What is the InChIKey of ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate?
The InChIKey is KXWMPLDSPGLELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-3-23-20(22)19(25-4-2)14-18(21)15-10-12-17(13-11-15)24-16-8-6-5-7-9-16/h5-13,19H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate?
ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate has a molecular weight of 358.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate is sourced from PubChem (CID 13459906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).