3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid

C13H18O4S — CID 66115946

IUPAC3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
SMILESCOc1ccc(CCS(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10(9-13(14)15)18(16)8-7-11-3-5-12(17-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKeyWOYUMWITFMZCIB-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.85
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid

3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid (PubChem CID 66115946) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
PubChem CID66115946
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
SMILESCOc1ccc(CCS(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10(9-13(14)15)18(16)8-7-11-3-5-12(17-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKeyWOYUMWITFMZCIB-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyethylsulfinyl)butanoic acid
CID 61301794
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
2-[(1R)-1-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]ethyl]thiophene
CID 99795007
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 18330162
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid (CID 66115946) is 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid is COc1ccc(CCS(=O)C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid?
The InChIKey is WOYUMWITFMZCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(9-13(14)15)18(16)8-7-11-3-5-12(17-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid?
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 66115946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).