3-butan-2-ylsulfanylpyrazine-2-carboxylic acid

C9H12N2O2S — CID 62701941

IUPAC3-butan-2-ylsulfanylpyrazine-2-carboxylic acid
SMILESCCC(C)Sc1nccnc1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-3-6(2)14-8-7(9(12)13)10-4-5-11-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyNBKZZQBAROMNKG-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.07
Rot. Bonds4

About 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid

3-butan-2-ylsulfanylpyrazine-2-carboxylic acid (PubChem CID 62701941) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfanylpyrazine-2-carboxylic acid
PubChem CID62701941
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-butan-2-ylsulfanylpyrazine-2-carboxylic acid
SMILESCCC(C)Sc1nccnc1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-3-6(2)14-8-7(9(12)13)10-4-5-11-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyNBKZZQBAROMNKG-UHFFFAOYSA-N
XLogP2.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid (CID 62701941) is 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid is CCC(C)Sc1nccnc1C(=O)O.
What is the InChIKey of 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid?
The InChIKey is NBKZZQBAROMNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-6(2)14-8-7(9(12)13)10-4-5-11-8/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid?
3-butan-2-ylsulfanylpyrazine-2-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 62701941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).