2-(pyrazin-2-ylmethylsulfonyl)propanoic acid

C8H10N2O4S — CID 154318581

IUPAC2-(pyrazin-2-ylmethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1cnccn1
InChIInChI=1S/C8H10N2O4S/c1-6(8(11)12)15(13,14)5-7-4-9-2-3-10-7/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyODWJJIBDXCGSJB-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.14
Rot. Bonds4

About 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid

2-(pyrazin-2-ylmethylsulfonyl)propanoic acid (PubChem CID 154318581) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(pyrazin-2-ylmethylsulfonyl)propanoic acid
PubChem CID154318581
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name2-(pyrazin-2-ylmethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1cnccn1
InChIInChI=1S/C8H10N2O4S/c1-6(8(11)12)15(13,14)5-7-4-9-2-3-10-7/h2-4,6H,5H2,1H3,(H,11,12)
InChIKeyODWJJIBDXCGSJB-UHFFFAOYSA-N
XLogP-0.14
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The IUPAC name of 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid (CID 154318581) is 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The canonical SMILES for 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1cnccn1.
What is the InChIKey of 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
The InChIKey is ODWJJIBDXCGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-6(8(11)12)15(13,14)5-7-4-9-2-3-10-7/h2-4,6H,5H2,1H3,(H,11,12).
What are the key properties of 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid?
2-(pyrazin-2-ylmethylsulfonyl)propanoic acid has a molecular weight of 230.25 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazin-2-ylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 154318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).