3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

C8H10N2O3S — CID 55209015

IUPAC3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCn1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C8H10N2O3S/c1-10-4-3-9-7(8(10)13)14-5-2-6(11)12/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyIYWCRWBZGIDBME-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.35
Rot. Bonds4

About 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 55209015) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
PubChem CID55209015
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCn1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C8H10N2O3S/c1-10-4-3-9-7(8(10)13)14-5-2-6(11)12/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyIYWCRWBZGIDBME-UHFFFAOYSA-N
XLogP0.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (CID 55209015) is 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is Cn1ccnc(SCCC(=O)O)c1=O.
What is the InChIKey of 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is IYWCRWBZGIDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-10-4-3-9-7(8(10)13)14-5-2-6(11)12/h3-4H,2,5H2,1H3,(H,11,12).
What are the key properties of 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 55209015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).