2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid

C13H18O5S — CID 123103873

IUPAC2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
SMILESCOc1ccc(OCCCS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-10(13(14)15)19(16)9-3-8-18-12-6-4-11(17-2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGVGCAHLLFSLTIY-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.69
Rot. Bonds8

About 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid

2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid (PubChem CID 123103873) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
PubChem CID123103873
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
SMILESCOc1ccc(OCCCS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-10(13(14)15)19(16)9-3-8-18-12-6-4-11(17-2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGVGCAHLLFSLTIY-UHFFFAOYSA-N
XLogP1.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic 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

2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
CID 123103957
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
methyl 3-[2-(4-methoxyphenoxy)ethylsulfinyl]-2-methylpropanoate
CID 66113128
2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid
CID 123103877
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
4-(4-methoxyphenoxy)-N-methyl-N-propan-2-ylbutanamide
CID 86920290
sodium 2-(4-methoxyphenoxy)ethanesulfinate
CID 134995293
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
3-(3-phenoxypropylsulfinyl)butan-1-amine
CID 81195865
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid?
The IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid (CID 123103873) is 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid is COc1ccc(OCCCS(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid?
The InChIKey is GVGCAHLLFSLTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10(13(14)15)19(16)9-3-8-18-12-6-4-11(17-2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid?
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid is sourced from PubChem (CID 123103873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).