2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid

C8H9ClN2O3S — CID 162727600

IUPAC2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCSc1c(Cl)cnn(C(C)C(=O)O)c1=O
InChIInChI=1S/C8H9ClN2O3S/c1-4(8(13)14)11-7(12)6(15-2)5(9)3-10-11/h3-4H,1-2H3,(H,13,14)
InChIKeyQGSRXNUDWXAQME-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.26
Rot. Bonds3

About 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid

2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid (PubChem CID 162727600) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid
PubChem CID162727600
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCSc1c(Cl)cnn(C(C)C(=O)O)c1=O
InChIInChI=1S/C8H9ClN2O3S/c1-4(8(13)14)11-7(12)6(15-2)5(9)3-10-11/h3-4H,1-2H3,(H,13,14)
InChIKeyQGSRXNUDWXAQME-UHFFFAOYSA-N
XLogP1.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid (CID 162727600) is 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid is CSc1c(Cl)cnn(C(C)C(=O)O)c1=O.
What is the InChIKey of 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is QGSRXNUDWXAQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-4(8(13)14)11-7(12)6(15-2)5(9)3-10-11/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid?
2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 162727600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).