3-(2-pyridin-2-ylethylsulfinyl)butanoic acid

C11H15NO3S — CID 66115725

IUPAC3-(2-pyridin-2-ylethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CCc1ccccn1
InChIInChI=1S/C11H15NO3S/c1-9(8-11(13)14)16(15)7-5-10-4-2-3-6-12-10/h2-4,6,9H,5,7-8H2,1H3,(H,13,14)
InChIKeyNHBRQECIRGBKTE-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.24
Rot. Bonds6

About 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid

3-(2-pyridin-2-ylethylsulfinyl)butanoic acid (PubChem CID 66115725) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethylsulfinyl)butanoic acid
PubChem CID66115725
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(2-pyridin-2-ylethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CCc1ccccn1
InChIInChI=1S/C11H15NO3S/c1-9(8-11(13)14)16(15)7-5-10-4-2-3-6-12-10/h2-4,6,9H,5,7-8H2,1H3,(H,13,14)
InChIKeyNHBRQECIRGBKTE-UHFFFAOYSA-N
XLogP1.24
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-pyridin-2-ylethylsulfinyl)butanoic acid
CID 105355671
2-[2-[(S)-methylsulfinyl]ethyl]pyridine
CID 97301952
2-(pyridin-2-ylmethylsulfinyl)propanoic acid
CID 60982235
(2R)-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 81454532
3-[methyl(2-pyridin-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63069614
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 55057978
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
acetic acid;2-propylpyridine;hydrobromide
CID 70094168
3-(pyridin-4-ylmethylsulfinyl)butanoic acid
CID 66115277
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propanoic acid
CID 114897299
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid?
The IUPAC name of 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid (CID 66115725) is 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid?
The canonical SMILES for 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)CCc1ccccn1.
What is the InChIKey of 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid?
The InChIKey is NHBRQECIRGBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9(8-11(13)14)16(15)7-5-10-4-2-3-6-12-10/h2-4,6,9H,5,7-8H2,1H3,(H,13,14).
What are the key properties of 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid?
3-(2-pyridin-2-ylethylsulfinyl)butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethylsulfinyl)butanoic acid is sourced from PubChem (CID 66115725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).