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

C10H14N2O3S — CID 62938755

IUPAC2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid
SMILESCC(C)(C)n1ccnc(SCC(=O)O)c1=O
InChIInChI=1S/C10H14N2O3S/c1-10(2,3)12-5-4-11-8(9(12)15)16-6-7(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyPBURJVWJHGDCKX-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.17
Rot. Bonds3

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

2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid (PubChem CID 62938755) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid
PubChem CID62938755
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid
SMILESCC(C)(C)n1ccnc(SCC(=O)O)c1=O
InChIInChI=1S/C10H14N2O3S/c1-10(2,3)12-5-4-11-8(9(12)15)16-6-7(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyPBURJVWJHGDCKX-UHFFFAOYSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.17
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)sulfanylacetic acid?
The IUPAC name of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid (CID 62938755) is 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid is CC(C)(C)n1ccnc(SCC(=O)O)c1=O.
What is the InChIKey of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid?
The InChIKey is PBURJVWJHGDCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,3)12-5-4-11-8(9(12)15)16-6-7(13)14/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid?
2-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.17, 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)sulfanylacetic acid is sourced from PubChem (CID 62938755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).