3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid

C8H9ClN2O2S — CID 66113022

IUPAC3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(Cl)nn1
InChIInChI=1S/C8H9ClN2O2S/c1-5(4-8(12)13)14-7-3-2-6(9)10-11-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyGRELTBRTTFLQBI-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.09
Rot. Bonds4

About 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid

3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid (PubChem CID 66113022) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
PubChem CID66113022
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(Cl)nn1
InChIInChI=1S/C8H9ClN2O2S/c1-5(4-8(12)13)14-7-3-2-6(9)10-11-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyGRELTBRTTFLQBI-UHFFFAOYSA-N
XLogP2.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid (CID 66113022) is 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(Cl)nn1.
What is the InChIKey of 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid?
The InChIKey is GRELTBRTTFLQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-5(4-8(12)13)14-7-3-2-6(9)10-11-7/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid?
3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid has a molecular weight of 232.69 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid is sourced from PubChem (CID 66113022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).