2-(pyridin-2-ylmethylsulfinyl)propanoic acid

C9H11NO3S — CID 60982235

IUPAC2-(pyridin-2-ylmethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1ccccn1
InChIInChI=1S/C9H11NO3S/c1-7(9(11)12)14(13)6-8-4-2-3-5-10-8/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyRDMXIKNDKJBGBR-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.80
Rot. Bonds4

About 2-(pyridin-2-ylmethylsulfinyl)propanoic acid

2-(pyridin-2-ylmethylsulfinyl)propanoic acid (PubChem CID 60982235) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfinyl)propanoic acid
PubChem CID60982235
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(pyridin-2-ylmethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1ccccn1
InChIInChI=1S/C9H11NO3S/c1-7(9(11)12)14(13)6-8-4-2-3-5-10-8/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyRDMXIKNDKJBGBR-UHFFFAOYSA-N
XLogP0.80
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(pyridin-2-ylmethylsulfinyl)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

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-(pyridin-2-ylmethylsulfinyl)propanoic acid (CID 60982235) is 2-(pyridin-2-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)Cc1ccccn1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfinyl)propanoic acid?
The InChIKey is RDMXIKNDKJBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7(9(11)12)14(13)6-8-4-2-3-5-10-8/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 2-(pyridin-2-ylmethylsulfinyl)propanoic acid?
2-(pyridin-2-ylmethylsulfinyl)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 60982235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).