2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid

C9H12N2O3S — CID 62938585

IUPAC2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid
SMILESCC(C)n1ccnc(SCC(=O)O)c1=O
InChIInChI=1S/C9H12N2O3S/c1-6(2)11-4-3-10-8(9(11)14)15-5-7(12)13/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyACVDGPVDOXUKHG-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.00
Rot. Bonds4

About 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid

2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid (PubChem CID 62938585) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid
PubChem CID62938585
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid
SMILESCC(C)n1ccnc(SCC(=O)O)c1=O
InChIInChI=1S/C9H12N2O3S/c1-6(2)11-4-3-10-8(9(11)14)15-5-7(12)13/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyACVDGPVDOXUKHG-UHFFFAOYSA-N
XLogP1.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid (CID 62938585) is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid is CC(C)n1ccnc(SCC(=O)O)c1=O.
What is the InChIKey of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid?
The InChIKey is ACVDGPVDOXUKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(2)11-4-3-10-8(9(11)14)15-5-7(12)13/h3-4,6H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid?
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 62938585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).