3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid

C13H16O4S — CID 64567658

IUPAC3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
SMILESCCOC(=O)CSCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-2-17-12(14)9-18-8-11(13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16)
InChIKeyZPMRCUXQGYQQGX-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.15
Rot. Bonds7

About 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid

3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 64567658) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
PubChem CID64567658
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
SMILESCCOC(=O)CSCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-2-17-12(14)9-18-8-11(13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16)
InChIKeyZPMRCUXQGYQQGX-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
CID 171076591
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid (CID 64567658) is 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid is CCOC(=O)CSCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is ZPMRCUXQGYQQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-17-12(14)9-18-8-11(13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid?
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 64567658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).