6-ethylsulfanylpyridine-3-carboxylic acid

C8H9NO2S — CID 819425

IUPAC6-ethylsulfanylpyridine-3-carboxylic acid
SMILESCCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C8H9NO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyPZQGEXFLCREFKL-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.89
Rot. Bonds3

About 6-ethylsulfanylpyridine-3-carboxylic acid

6-ethylsulfanylpyridine-3-carboxylic acid (PubChem CID 819425) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 6-ethylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-ethylsulfanylpyridine-3-carboxylic acid
PubChem CID819425
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name6-ethylsulfanylpyridine-3-carboxylic acid
SMILESCCSc1ccc(C(=O)O)cn1
InChIInChI=1S/C8H9NO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKeyPZQGEXFLCREFKL-UHFFFAOYSA-N
XLogP1.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-ethylsulfanylpyridine-3-carboxylic acid (CID 819425) is 6-ethylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-ethylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-ethylsulfanylpyridine-3-carboxylic acid is CCSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-ethylsulfanylpyridine-3-carboxylic acid?
The InChIKey is PZQGEXFLCREFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 6-ethylsulfanylpyridine-3-carboxylic acid?
6-ethylsulfanylpyridine-3-carboxylic acid has a molecular weight of 183.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 819425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).