2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid

C9H9N3O2S — CID 130817085

IUPAC2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(C#N)nn1)C(=O)O
InChIInChI=1S/C9H9N3O2S/c1-9(2,8(13)14)15-7-4-3-6(5-10)11-12-7/h3-4H,1-2H3,(H,13,14)
InChIKeySEOSJCVDTNODSL-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.30
Rot. Bonds3

About 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid

2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 130817085) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid
PubChem CID130817085
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(C#N)nn1)C(=O)O
InChIInChI=1S/C9H9N3O2S/c1-9(2,8(13)14)15-7-4-3-6(5-10)11-12-7/h3-4H,1-2H3,(H,13,14)
InChIKeySEOSJCVDTNODSL-UHFFFAOYSA-N
XLogP1.30
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid (CID 130817085) is 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(C#N)nn1)C(=O)O.
What is the InChIKey of 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is SEOSJCVDTNODSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-9(2,8(13)14)15-7-4-3-6(5-10)11-12-7/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid?
2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 223.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 130817085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).