3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid

C11H16N2O2S — CID 62701420

IUPAC3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(SC(C)(C)C)c(C(=O)O)c1C
InChIInChI=1S/C11H16N2O2S/c1-6-7(2)12-13-9(8(6)10(14)15)16-11(3,4)5/h1-5H3,(H,14,15)
InChIKeyITLVLTRGPLDXAM-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.68
Rot. Bonds2

About 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid

3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62701420) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62701420
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(SC(C)(C)C)c(C(=O)O)c1C
InChIInChI=1S/C11H16N2O2S/c1-6-7(2)12-13-9(8(6)10(14)15)16-11(3,4)5/h1-5H3,(H,14,15)
InChIKeyITLVLTRGPLDXAM-UHFFFAOYSA-N
XLogP2.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid (CID 62701420) is 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(SC(C)(C)C)c(C(=O)O)c1C.
What is the InChIKey of 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is ITLVLTRGPLDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-6-7(2)12-13-9(8(6)10(14)15)16-11(3,4)5/h1-5H3,(H,14,15).
What are the key properties of 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid?
3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62701420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).