ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate

C14H20O3S — CID 13070543

IUPACethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(SCC)c1ccc(OC)cc1
InChIInChI=1S/C14H20O3S/c1-5-17-13(15)14(3,18-6-2)11-7-9-12(16-4)10-8-11/h7-10H,5-6H2,1-4H3
InChIKeyMJENRCMMCBNQQV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate

ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate (PubChem CID 13070543) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
PubChem CID13070543
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(SCC)c1ccc(OC)cc1
InChIInChI=1S/C14H20O3S/c1-5-17-13(15)14(3,18-6-2)11-7-9-12(16-4)10-8-11/h7-10H,5-6H2,1-4H3
InChIKeyMJENRCMMCBNQQV-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl (3R)-3-hydroxy-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 93483561
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate (CID 13070543) is ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate is CCOC(=O)C(C)(SCC)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate?
The InChIKey is MJENRCMMCBNQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-5-17-13(15)14(3,18-6-2)11-7-9-12(16-4)10-8-11/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate?
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate has a molecular weight of 268.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 13070543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).