3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid

C11H9N3O2S — CID 63381907

IUPAC3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSc1cnccn1
InChIInChI=1S/C11H9N3O2S/c15-11(16)10-8(2-1-3-14-10)7-17-9-6-12-4-5-13-9/h1-6H,7H2,(H,15,16)
InChIKeyURRPMAOXJOFWIS-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.86
Rot. Bonds4

About 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid

3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 63381907) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID63381907
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSc1cnccn1
InChIInChI=1S/C11H9N3O2S/c15-11(16)10-8(2-1-3-14-10)7-17-9-6-12-4-5-13-9/h1-6H,7H2,(H,15,16)
InChIKeyURRPMAOXJOFWIS-UHFFFAOYSA-N
XLogP1.86
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid (CID 63381907) is 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid is O=C(O)c1ncccc1CSc1cnccn1.
What is the InChIKey of 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is URRPMAOXJOFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-11(16)10-8(2-1-3-14-10)7-17-9-6-12-4-5-13-9/h1-6H,7H2,(H,15,16).
What are the key properties of 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 63381907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).