3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid

C9H12N2O2S — CID 62700910

IUPAC3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCCSc1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-4-14-8-7(9(12)13)5(2)6(3)10-11-8/h4H2,1-3H3,(H,12,13)
InChIKeyWIQFXPHNVFPHDL-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.90
Rot. Bonds3

About 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid

3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62700910) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62700910
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCCSc1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-4-14-8-7(9(12)13)5(2)6(3)10-11-8/h4H2,1-3H3,(H,12,13)
InChIKeyWIQFXPHNVFPHDL-UHFFFAOYSA-N
XLogP1.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid (CID 62700910) is 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid is CCSc1nnc(C)c(C)c1C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is WIQFXPHNVFPHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-4-14-8-7(9(12)13)5(2)6(3)10-11-8/h4H2,1-3H3,(H,12,13).
What are the key properties of 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62700910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).