ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate

C14H18O5S — CID 14330445

IUPACethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate
SMILESCCOC(=O)CSc1cccc(O)c1CC(=O)OCC
InChIInChI=1S/C14H18O5S/c1-3-18-13(16)8-10-11(15)6-5-7-12(10)20-9-14(17)19-4-2/h5-7,15H,3-4,8-9H2,1-2H3
InChIKeyYLGKWENAUFLDPZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.15
Rot. Bonds7

About ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate (PubChem CID 14330445) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate
PubChem CID14330445
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate
SMILESCCOC(=O)CSc1cccc(O)c1CC(=O)OCC
InChIInChI=1S/C14H18O5S/c1-3-18-13(16)8-10-11(15)6-5-7-12(10)20-9-14(17)19-4-2/h5-7,15H,3-4,8-9H2,1-2H3
InChIKeyYLGKWENAUFLDPZ-UHFFFAOYSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate (CID 14330445) is ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate is CCOC(=O)CSc1cccc(O)c1CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate?
The InChIKey is YLGKWENAUFLDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-18-13(16)8-10-11(15)6-5-7-12(10)20-9-14(17)19-4-2/h5-7,15H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate?
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate has a molecular weight of 298.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-hydroxyphenyl]acetate is sourced from PubChem (CID 14330445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).