2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

C11H16N2O3S — CID 62938408

IUPAC2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nccn(C(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(10(15)16)17-8-9(14)13(6-5-12-8)11(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyRIFDROFYHRVROZ-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.56
Rot. Bonds3

About 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 62938408) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
PubChem CID62938408
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nccn(C(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(10(15)16)17-8-9(14)13(6-5-12-8)11(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyRIFDROFYHRVROZ-UHFFFAOYSA-N
XLogP1.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (CID 62938408) is 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is CC(Sc1nccn(C(C)(C)C)c1=O)C(=O)O.
What is the InChIKey of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is RIFDROFYHRVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(10(15)16)17-8-9(14)13(6-5-12-8)11(2,3)4/h5-7H,1-4H3,(H,15,16).
What are the key properties of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).