5-(thian-4-yl)pyridine-3-carboxylic acid

C11H13NO2S — CID 115034062

IUPAC5-(thian-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C2CCSCC2)c1
InChIInChI=1S/C11H13NO2S/c13-11(14)10-5-9(6-12-7-10)8-1-3-15-4-2-8/h5-8H,1-4H2,(H,13,14)
InChIKeyYGPYJAMKUMBABI-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.39
Rot. Bonds2

About 5-(thian-4-yl)pyridine-3-carboxylic acid

5-(thian-4-yl)pyridine-3-carboxylic acid (PubChem CID 115034062) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-(thian-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(thian-4-yl)pyridine-3-carboxylic acid
PubChem CID115034062
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5-(thian-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C2CCSCC2)c1
InChIInChI=1S/C11H13NO2S/c13-11(14)10-5-9(6-12-7-10)8-1-3-15-4-2-8/h5-8H,1-4H2,(H,13,14)
InChIKeyYGPYJAMKUMBABI-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(thian-4-yl)pyridine-3-carboxylic acid (CID 115034062) is 5-(thian-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(thian-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(thian-4-yl)pyridine-3-carboxylic acid is O=C(O)c1cncc(C2CCSCC2)c1.
What is the InChIKey of 5-(thian-4-yl)pyridine-3-carboxylic acid?
The InChIKey is YGPYJAMKUMBABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(14)10-5-9(6-12-7-10)8-1-3-15-4-2-8/h5-8H,1-4H2,(H,13,14).
What are the key properties of 5-(thian-4-yl)pyridine-3-carboxylic acid?
5-(thian-4-yl)pyridine-3-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 115034062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).