2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid

C8H9ClN2O2S — CID 103053958

IUPAC2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C8H9ClN2O2S/c1-5(8(12)13)14-4-6-2-11-7(9)3-10-6/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyOOXOYRZRYCFRQD-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.84
Rot. Bonds4

About 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid

2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 103053958) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid
PubChem CID103053958
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C8H9ClN2O2S/c1-5(8(12)13)14-4-6-2-11-7(9)3-10-6/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyOOXOYRZRYCFRQD-UHFFFAOYSA-N
XLogP1.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid (CID 103053958) is 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid is CC(SCc1cnc(Cl)cn1)C(=O)O.
What is the InChIKey of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is OOXOYRZRYCFRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-5(8(12)13)14-4-6-2-11-7(9)3-10-6/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid?
2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 232.69 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 103053958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).