2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid

C12H15NO2S — CID 83174226

IUPAC2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCc2ccncc2)CCCS1
InChIInChI=1S/C12H15NO2S/c14-11(15)12(5-1-9-16-12)6-2-10-3-7-13-8-4-10/h3-4,7-8H,1-2,5-6,9H2,(H,14,15)
InChIKeyGIJXIRZFKSSOPG-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.36
Rot. Bonds4

About 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid

2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid (PubChem CID 83174226) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
PubChem CID83174226
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCc2ccncc2)CCCS1
InChIInChI=1S/C12H15NO2S/c14-11(15)12(5-1-9-16-12)6-2-10-3-7-13-8-4-10/h3-4,7-8H,1-2,5-6,9H2,(H,14,15)
InChIKeyGIJXIRZFKSSOPG-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid (CID 83174226) is 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid is O=C(O)C1(CCc2ccncc2)CCCS1.
What is the InChIKey of 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid?
The InChIKey is GIJXIRZFKSSOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-11(15)12(5-1-9-16-12)6-2-10-3-7-13-8-4-10/h3-4,7-8H,1-2,5-6,9H2,(H,14,15).
What are the key properties of 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid?
2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).