2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid

C12H15NO2S — CID 83174393

IUPAC2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CCCS1
InChIInChI=1S/C12H15NO2S/c14-11(15)12(5-2-8-16-12)6-4-10-3-1-7-13-9-10/h1,3,7,9H,2,4-6,8H2,(H,14,15)
InChIKeyQFTGGBUJEHIGFY-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.36
Rot. Bonds4

About 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid

2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid (PubChem CID 83174393) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
PubChem CID83174393
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CCCS1
InChIInChI=1S/C12H15NO2S/c14-11(15)12(5-2-8-16-12)6-4-10-3-1-7-13-9-10/h1,3,7,9H,2,4-6,8H2,(H,14,15)
InChIKeyQFTGGBUJEHIGFY-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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Related Compounds

2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
CID 83174226
4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
CID 79425505
2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
CID 103575024
2-(2-pyridin-3-ylethyl)-1,3-dihydroindene-2-carboxylic acid
CID 79429073
N-[(2-methylthiolan-2-yl)methyl]-2-pyridin-3-ylethanamine
CID 80722313
2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 102879867
2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
CID 114533869
2-[1-(2-pyridin-3-ylethylcarbamoylamino)cyclopentyl]acetic acid
CID 64700270
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79426066
1-cyano-N-(2-pyridin-3-ylethyl)cyclobutane-1-carboxamide
CID 78995084

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid (CID 83174393) is 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid is O=C(O)C1(CCc2cccnc2)CCCS1.
What is the InChIKey of 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid?
The InChIKey is QFTGGBUJEHIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-11(15)12(5-2-8-16-12)6-4-10-3-1-7-13-9-10/h1,3,7,9H,2,4-6,8H2,(H,14,15).
What are the key properties of 2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid?
2-(2-pyridin-3-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-3-ylethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).