2-(6-chloropyridazin-3-yl)sulfanylacetic acid

C6H5ClN2O2S — CID 6418482

IUPAC2-(6-chloropyridazin-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Cl)nn1
InChIInChI=1S/C6H5ClN2O2S/c7-4-1-2-5(9-8-4)12-3-6(10)11/h1-2H,3H2,(H,10,11)
InChIKeyABLVRPFWYKHVSD-UHFFFAOYSA-N
MW204.64 g/mol
LogP1.31
Rot. Bonds3

About 2-(6-chloropyridazin-3-yl)sulfanylacetic acid

2-(6-chloropyridazin-3-yl)sulfanylacetic acid (PubChem CID 6418482) has the molecular formula C6H5ClN2O2S and a molecular weight of 204.64 g/mol. Its IUPAC name is 2-(6-chloropyridazin-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-chloropyridazin-3-yl)sulfanylacetic acid
PubChem CID6418482
Molecular FormulaC6H5ClN2O2S
Molecular Weight204.64 g/mol
Exact Mass203.98
IUPAC Name2-(6-chloropyridazin-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Cl)nn1
InChIInChI=1S/C6H5ClN2O2S/c7-4-1-2-5(9-8-4)12-3-6(10)11/h1-2H,3H2,(H,10,11)
InChIKeyABLVRPFWYKHVSD-UHFFFAOYSA-N
XLogP1.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.64
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazin-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-chloropyridazin-3-yl)sulfanylacetic acid (CID 6418482) is 2-(6-chloropyridazin-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-chloropyridazin-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-chloropyridazin-3-yl)sulfanylacetic acid is O=C(O)CSc1ccc(Cl)nn1.
What is the InChIKey of 2-(6-chloropyridazin-3-yl)sulfanylacetic acid?
The InChIKey is ABLVRPFWYKHVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2S/c7-4-1-2-5(9-8-4)12-3-6(10)11/h1-2H,3H2,(H,10,11).
What are the key properties of 2-(6-chloropyridazin-3-yl)sulfanylacetic acid?
2-(6-chloropyridazin-3-yl)sulfanylacetic acid has a molecular weight of 204.64 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazin-3-yl)sulfanylacetic acid is sourced from PubChem (CID 6418482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).