ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate

C14H18O4S — CID 66764935

IUPACethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(SCC(C)=O)c1
InChIInChI=1S/C14H18O4S/c1-4-18-14(16)8-11-5-6-12(17-3)13(7-11)19-9-10(2)15/h5-7H,4,8-9H2,1-3H3
InChIKeyJDLZIBZCZYHBDR-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate

ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate (PubChem CID 66764935) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
PubChem CID66764935
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nameethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(SCC(C)=O)c1
InChIInChI=1S/C14H18O4S/c1-4-18-14(16)8-11-5-6-12(17-3)13(7-11)19-9-10(2)15/h5-7H,4,8-9H2,1-3H3
InChIKeyJDLZIBZCZYHBDR-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 91881387
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
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ethyl 2-(3-cyano-4-methoxyphenyl)acetate
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[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
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CID 11265053
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
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ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
ethyl 2-[4-methoxy-3-[3-(methylamino)propoxy]phenyl]acetate
CID 58870370
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
CID 83969770
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CID 82352130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate (CID 66764935) is ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(OC)c(SCC(C)=O)c1.
What is the InChIKey of ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate?
The InChIKey is JDLZIBZCZYHBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-18-14(16)8-11-5-6-12(17-3)13(7-11)19-9-10(2)15/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate?
ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate has a molecular weight of 282.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate is sourced from PubChem (CID 66764935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).