6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one

C13H13ClN2O2S — CID 82444558

IUPAC6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCOc1ccc(Cl)cc1-c1cc(CS)c(=O)n(C)n1
InChIInChI=1S/C13H13ClN2O2S/c1-16-13(17)8(7-19)5-11(15-16)10-6-9(14)3-4-12(10)18-2/h3-6,19H,7H2,1-2H3
InChIKeyYTWNZXLTUDDODW-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.54
Rot. Bonds3

About 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one

6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82444558) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one
PubChem CID82444558
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCOc1ccc(Cl)cc1-c1cc(CS)c(=O)n(C)n1
InChIInChI=1S/C13H13ClN2O2S/c1-16-13(17)8(7-19)5-11(15-16)10-6-9(14)3-4-12(10)18-2/h3-6,19H,7H2,1-2H3
InChIKeyYTWNZXLTUDDODW-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
CID 82446407
4-(chloromethyl)-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444106
2-[6-(2-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82444119
4-acetyl-6-(5-chloro-2-methoxyphenyl)-2-ethylpyridazin-3-one
CID 82445266
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
6-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-2-methylpyridazin-3-one
CID 82444415
4-(chloromethyl)-6-(4-methoxy-3-methylphenyl)-2-methylpyridazin-3-one
CID 82444490
6-(5-chloro-2-ethoxyphenyl)-2-methylpyridazin-3-one
CID 121497912
6-(5-chloro-2-methoxyphenyl)-3-(hydroxymethyl)-1-propylpyridin-2-one
CID 82517215
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-(2-aminopropan-2-yl)-6-(5-chloro-2-methoxyphenyl)-1-methylpyridin-2-one
CID 82517234
3-(5-chloro-2-methoxyphenyl)-5-phenyl-1,2-oxazole
CID 150298354

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one (CID 82444558) is 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one is COc1ccc(Cl)cc1-c1cc(CS)c(=O)n(C)n1.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is YTWNZXLTUDDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16-13(17)8(7-19)5-11(15-16)10-6-9(14)3-4-12(10)18-2/h3-6,19H,7H2,1-2H3.
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one?
6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 296.78 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-2-methyl-4-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82444558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).