3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid

C8H8N2O3S — CID 79327020

IUPAC3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1SC1COC1
InChIInChI=1S/C8H8N2O3S/c11-8(12)6-7(10-2-1-9-6)14-5-3-13-4-5/h1-2,5H,3-4H2,(H,11,12)
InChIKeyZHWPHCBXGMAYRV-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.67
Rot. Bonds3

About 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid

3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid (PubChem CID 79327020) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid
PubChem CID79327020
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1SC1COC1
InChIInChI=1S/C8H8N2O3S/c11-8(12)6-7(10-2-1-9-6)14-5-3-13-4-5/h1-2,5H,3-4H2,(H,11,12)
InChIKeyZHWPHCBXGMAYRV-UHFFFAOYSA-N
XLogP0.67
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid (CID 79327020) is 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1SC1COC1.
What is the InChIKey of 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid?
The InChIKey is ZHWPHCBXGMAYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c11-8(12)6-7(10-2-1-9-6)14-5-3-13-4-5/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid?
3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-ylsulfanyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 79327020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).