3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid

C9H12N2O2S — CID 105355359

IUPAC3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid
SMILESCC(C)C(Sc1cccnn1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-6(2)8(9(12)13)14-7-4-3-5-10-11-7/h3-6,8H,1-2H3,(H,12,13)
InChIKeyTXILFFXXMTXEOZ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.68
Rot. Bonds4

About 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid

3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid (PubChem CID 105355359) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid
PubChem CID105355359
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid
SMILESCC(C)C(Sc1cccnn1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-6(2)8(9(12)13)14-7-4-3-5-10-11-7/h3-6,8H,1-2H3,(H,12,13)
InChIKeyTXILFFXXMTXEOZ-UHFFFAOYSA-N
XLogP1.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid (CID 105355359) is 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid is CC(C)C(Sc1cccnn1)C(=O)O.
What is the InChIKey of 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid?
The InChIKey is TXILFFXXMTXEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(2)8(9(12)13)14-7-4-3-5-10-11-7/h3-6,8H,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid?
3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyridazin-3-ylsulfanylbutanoic acid is sourced from PubChem (CID 105355359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).