2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid

C11H15NO3S — CID 81229868

IUPAC2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCc1ccncc1
InChIInChI=1S/C11H15NO3S/c1-11(2,10(13)14)16(15)8-5-9-3-6-12-7-4-9/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)
InChIKeyYQWMPKHUBNVCEE-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.24
Rot. Bonds5

About 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid

2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid (PubChem CID 81229868) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid
PubChem CID81229868
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCc1ccncc1
InChIInChI=1S/C11H15NO3S/c1-11(2,10(13)14)16(15)8-5-9-3-6-12-7-4-9/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)
InChIKeyYQWMPKHUBNVCEE-UHFFFAOYSA-N
XLogP1.24
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-dimethyl-5-[methyl(2-pyridin-4-ylethyl)amino]pentanoic acid
CID 65255191
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
4,4-dimethyl-1-[methyl(2-pyridin-4-ylethyl)amino]pentan-3-one
CID 62624763
4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 61368681
2-methyl-2-[methyl(2-pyridin-4-ylethylcarbamoyl)amino]propanoic acid
CID 62821295
N,2-dimethyl-2-(methylamino)-N-(2-pyridin-4-ylethyl)propanamide
CID 62847427
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
2-bromo-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 82110489
2-cyclopropyl-2-[methyl(2-pyridin-4-ylethyl)amino]propanoic acid
CID 114990051
2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
CID 104808205
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 104643853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid (CID 81229868) is 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid is CC(C)(C(=O)O)S(=O)CCc1ccncc1.
What is the InChIKey of 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid?
The InChIKey is YQWMPKHUBNVCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(2,10(13)14)16(15)8-5-9-3-6-12-7-4-9/h3-4,6-7H,5,8H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid?
2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid is sourced from PubChem (CID 81229868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).