5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid

C11H16N2O2S — CID 62701107

IUPAC5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid
SMILESCc1nnc(SCC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C11H16N2O2S/c1-6(2)5-16-10-9(11(14)15)7(3)8(4)12-13-10/h6H,5H2,1-4H3,(H,14,15)
InChIKeyGQBWOWANWAIDTJ-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.54
Rot. Bonds4

About 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid

5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid (PubChem CID 62701107) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid
PubChem CID62701107
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid
SMILESCc1nnc(SCC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C11H16N2O2S/c1-6(2)5-16-10-9(11(14)15)7(3)8(4)12-13-10/h6H,5H2,1-4H3,(H,14,15)
InChIKeyGQBWOWANWAIDTJ-UHFFFAOYSA-N
XLogP2.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid (CID 62701107) is 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid is Cc1nnc(SCC(C)C)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid?
The InChIKey is GQBWOWANWAIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-6(2)5-16-10-9(11(14)15)7(3)8(4)12-13-10/h6H,5H2,1-4H3,(H,14,15).
What are the key properties of 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 62701107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).