3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid

C11H16N2O3S — CID 55259394

IUPAC3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCOCCCSc1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7-8(2)12-13-10(9(7)11(14)15)17-6-4-5-16-3/h4-6H2,1-3H3,(H,14,15)
InChIKeyMVYFSWAOAZBUII-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.92
Rot. Bonds6

About 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid

3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 55259394) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID55259394
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCOCCCSc1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7-8(2)12-13-10(9(7)11(14)15)17-6-4-5-16-3/h4-6H2,1-3H3,(H,14,15)
InChIKeyMVYFSWAOAZBUII-UHFFFAOYSA-N
XLogP1.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid (CID 55259394) is 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid is COCCCSc1nnc(C)c(C)c1C(=O)O.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is MVYFSWAOAZBUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-8(2)12-13-10(9(7)11(14)15)17-6-4-5-16-3/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid?
3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 55259394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).