2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one

C13H14N2O2S — CID 82420377

IUPAC2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
SMILESCc1ccc(C)c(-n2nc(CS)c(O)cc2=O)c1
InChIInChI=1S/C13H14N2O2S/c1-8-3-4-9(2)11(5-8)15-13(17)6-12(16)10(7-18)14-15/h3-6,16,18H,7H2,1-2H3
InChIKeyBVWSXAWMZFAUSX-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.98
Rot. Bonds2

About 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one

2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82420377) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
PubChem CID82420377
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
SMILESCc1ccc(C)c(-n2nc(CS)c(O)cc2=O)c1
InChIInChI=1S/C13H14N2O2S/c1-8-3-4-9(2)11(5-8)15-13(17)6-12(16)10(7-18)14-15/h3-6,16,18H,7H2,1-2H3
InChIKeyBVWSXAWMZFAUSX-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419188
5-hydroxy-2-(2-methylphenyl)-6-(sulfanylmethyl)pyridazin-3-one
CID 82419557
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409
2-(2-fluorophenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82421643
6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
CID 82419180
2-(5-chloro-2-methylphenyl)-6-(ethylaminomethyl)-5-hydroxypyridazin-3-one
CID 82422260
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420509
5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 82421448
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one
CID 82420428
5-hydroxy-6-(hydroxymethyl)-2-(2,4,6-trimethylphenyl)pyridazin-3-one
CID 82420083
1-(2,4-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbohydrazide
CID 82419192

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one (CID 82420377) is 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one is Cc1ccc(C)c(-n2nc(CS)c(O)cc2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is BVWSXAWMZFAUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-3-4-9(2)11(5-8)15-13(17)6-12(16)10(7-18)14-15/h3-6,16,18H,7H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 262.33 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82420377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).