3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid

C18H18O5S — CID 11035385

IUPAC3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18O5S/c19-14(13-24-11-10-18(20)21)12-22-15-6-8-17(9-7-15)23-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21)
InChIKeyOKMGNIIRJUYFIP-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.63
Rot. Bonds10

About 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid

3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid (PubChem CID 11035385) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid
PubChem CID11035385
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18O5S/c19-14(13-24-11-10-18(20)21)12-22-15-6-8-17(9-7-15)23-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21)
InChIKeyOKMGNIIRJUYFIP-UHFFFAOYSA-N
XLogP3.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]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

Related Compounds

3-(3-naphthalen-2-yloxy-2-oxopropyl)sulfanylpropanoic acid
CID 10990343
1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
CID 102532112
2-phenoxyacetic acid;titanium
CID 174896747
2-(4-phenoxyphenoxy)acetohydrazide
CID 873173
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc
CID 156674376
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
2-(4-phenoxyphenoxy)-N'-phenylacetohydrazide
CID 78835711
naphthalene;2-phenoxyacetic acid
CID 175275275
chloromethane;2-phenoxyacetic acid
CID 157255542

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid (CID 11035385) is 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)COc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid?
The InChIKey is OKMGNIIRJUYFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c19-14(13-24-11-10-18(20)21)12-22-15-6-8-17(9-7-15)23-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21).
What are the key properties of 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid?
3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid has a molecular weight of 346.40 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(4-phenoxyphenoxy)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 11035385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).