3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid

C13H16O4S — CID 3554511

IUPAC3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOc1ccc(C(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C13H16O4S/c1-2-17-11-5-3-10(4-6-11)12(14)9-18-8-7-13(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyVFDKJNUWGDTVNP-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.48
Rot. Bonds8

About 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 3554511) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID3554511
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOc1ccc(C(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C13H16O4S/c1-2-17-11-5-3-10(4-6-11)12(14)9-18-8-7-13(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyVFDKJNUWGDTVNP-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid (CID 3554511) is 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid is CCOc1ccc(C(=O)CSCCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is VFDKJNUWGDTVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-17-11-5-3-10(4-6-11)12(14)9-18-8-7-13(15)16/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 3554511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).