5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid

C14H20N2O3S — CID 80518179

IUPAC5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid
SMILESCCc1nnc(SC2CCOCC2)c(C(=O)O)c1CC
InChIInChI=1S/C14H20N2O3S/c1-3-10-11(4-2)15-16-13(12(10)14(17)18)20-9-5-7-19-8-6-9/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyJDKQTVXSHIBOQA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.57
Rot. Bonds5

About 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid

5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid (PubChem CID 80518179) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid
PubChem CID80518179
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid
SMILESCCc1nnc(SC2CCOCC2)c(C(=O)O)c1CC
InChIInChI=1S/C14H20N2O3S/c1-3-10-11(4-2)15-16-13(12(10)14(17)18)20-9-5-7-19-8-6-9/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyJDKQTVXSHIBOQA-UHFFFAOYSA-N
XLogP2.57
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid (CID 80518179) is 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid is CCc1nnc(SC2CCOCC2)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid?
The InChIKey is JDKQTVXSHIBOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-10-11(4-2)15-16-13(12(10)14(17)18)20-9-5-7-19-8-6-9/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80518179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).