2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid

C19H26O4S — CID 19981869

IUPAC2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOC(=O)C(SC(C)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H26O4S/c1-3-23-19(22)17(24-13(2)18(20)21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h9-14,17H,3-8H2,1-2H3,(H,20,21)
InChIKeyQQWFDHPZPPKAAI-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.54
Rot. Bonds7

About 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid

2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 19981869) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid
PubChem CID19981869
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOC(=O)C(SC(C)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H26O4S/c1-3-23-19(22)17(24-13(2)18(20)21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h9-14,17H,3-8H2,1-2H3,(H,20,21)
InChIKeyQQWFDHPZPPKAAI-UHFFFAOYSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid (CID 19981869) is 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid is CCOC(=O)C(SC(C)C(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is QQWFDHPZPPKAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-3-23-19(22)17(24-13(2)18(20)21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h9-14,17H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid?
2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 350.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 19981869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).