4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one

C6H7ClN2OS — CID 89041825

IUPAC4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one
SMILESCn1ncc(CS)c(Cl)c1=O
InChIInChI=1S/C6H7ClN2OS/c1-9-6(10)5(7)4(3-11)2-8-9/h2,11H,3H2,1H3
InChIKeyCCLXKMKAQIBBKS-UHFFFAOYSA-N
MW190.66 g/mol
LogP0.86
Rot. Bonds1

About 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one

4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one (PubChem CID 89041825) has the molecular formula C6H7ClN2OS and a molecular weight of 190.66 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one
PubChem CID89041825
Molecular FormulaC6H7ClN2OS
Molecular Weight190.66 g/mol
Exact Mass190.00
IUPAC Name4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one
SMILESCn1ncc(CS)c(Cl)c1=O
InChIInChI=1S/C6H7ClN2OS/c1-9-6(10)5(7)4(3-11)2-8-9/h2,11H,3H2,1H3
InChIKeyCCLXKMKAQIBBKS-UHFFFAOYSA-N
XLogP0.86
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.66
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one (CID 89041825) is 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one is Cn1ncc(CS)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is CCLXKMKAQIBBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2OS/c1-9-6(10)5(7)4(3-11)2-8-9/h2,11H,3H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one?
4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 190.66 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 89041825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).