3-methylsulfanylpyrazine-2-carboxylic acid

C6H6N2O2S — CID 62702136

IUPAC3-methylsulfanylpyrazine-2-carboxylic acid
SMILESCSc1nccnc1C(=O)O
InChIInChI=1S/C6H6N2O2S/c1-11-5-4(6(9)10)7-2-3-8-5/h2-3H,1H3,(H,9,10)
InChIKeyYYZCXPAYNLAMLU-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.90
Rot. Bonds2

About 3-methylsulfanylpyrazine-2-carboxylic acid

3-methylsulfanylpyrazine-2-carboxylic acid (PubChem CID 62702136) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-methylsulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanylpyrazine-2-carboxylic acid
PubChem CID62702136
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name3-methylsulfanylpyrazine-2-carboxylic acid
SMILESCSc1nccnc1C(=O)O
InChIInChI=1S/C6H6N2O2S/c1-11-5-4(6(9)10)7-2-3-8-5/h2-3H,1H3,(H,9,10)
InChIKeyYYZCXPAYNLAMLU-UHFFFAOYSA-N
XLogP0.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 3-methylsulfanylpyrazine-2-carboxylic acid (CID 62702136) is 3-methylsulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-methylsulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-methylsulfanylpyrazine-2-carboxylic acid is CSc1nccnc1C(=O)O.
What is the InChIKey of 3-methylsulfanylpyrazine-2-carboxylic acid?
The InChIKey is YYZCXPAYNLAMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-11-5-4(6(9)10)7-2-3-8-5/h2-3H,1H3,(H,9,10).
What are the key properties of 3-methylsulfanylpyrazine-2-carboxylic acid?
3-methylsulfanylpyrazine-2-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 62702136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).