2-quinoxalin-2-ylsulfanylpropanoic acid

C11H10N2O2S — CID 4312795

IUPAC2-quinoxalin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1cnc2ccccc2n1)C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-8-4-2-3-5-9(8)13-10/h2-7H,1H3,(H,14,15)
InChIKeyBXEUQCFQLZLPFJ-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.19
Rot. Bonds3

About 2-quinoxalin-2-ylsulfanylpropanoic acid

2-quinoxalin-2-ylsulfanylpropanoic acid (PubChem CID 4312795) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-quinoxalin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-quinoxalin-2-ylsulfanylpropanoic acid
PubChem CID4312795
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-quinoxalin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1cnc2ccccc2n1)C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-8-4-2-3-5-9(8)13-10/h2-7H,1H3,(H,14,15)
InChIKeyBXEUQCFQLZLPFJ-UHFFFAOYSA-N
XLogP2.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-quinoxalin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-quinoxalin-2-ylsulfanylpropanoic acid (CID 4312795) is 2-quinoxalin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-quinoxalin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-quinoxalin-2-ylsulfanylpropanoic acid is CC(Sc1cnc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-quinoxalin-2-ylsulfanylpropanoic acid?
The InChIKey is BXEUQCFQLZLPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-8-4-2-3-5-9(8)13-10/h2-7H,1H3,(H,14,15).
What are the key properties of 2-quinoxalin-2-ylsulfanylpropanoic acid?
2-quinoxalin-2-ylsulfanylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinoxalin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 4312795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).