2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid

C8H10N2O2S — CID 60631564

IUPAC2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid
SMILESCc1cnc(C)c(SCC(=O)O)n1
InChIInChI=1S/C8H10N2O2S/c1-5-3-9-6(2)8(10-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKeyIISDLROFBFYGIH-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.27
Rot. Bonds3

About 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid

2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid (PubChem CID 60631564) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid
PubChem CID60631564
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid
SMILESCc1cnc(C)c(SCC(=O)O)n1
InChIInChI=1S/C8H10N2O2S/c1-5-3-9-6(2)8(10-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKeyIISDLROFBFYGIH-UHFFFAOYSA-N
XLogP1.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid (CID 60631564) is 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid is Cc1cnc(C)c(SCC(=O)O)n1.
What is the InChIKey of 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid?
The InChIKey is IISDLROFBFYGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-3-9-6(2)8(10-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid?
2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid has a molecular weight of 198.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 60631564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).