2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one

C12H11ClN2O2S — CID 82419409

IUPAC2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(CS)c(O)cc2=O)cc1Cl
InChIInChI=1S/C12H11ClN2O2S/c1-7-2-3-8(4-9(7)13)15-12(17)5-11(16)10(6-18)14-15/h2-5,16,18H,6H2,1H3
InChIKeySNSKQGMYGAGVSD-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.33
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one

2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82419409) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
PubChem CID82419409
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(CS)c(O)cc2=O)cc1Cl
InChIInChI=1S/C12H11ClN2O2S/c1-7-2-3-8(4-9(7)13)15-12(17)5-11(16)10(6-18)14-15/h2-5,16,18H,6H2,1H3
InChIKeySNSKQGMYGAGVSD-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one (CID 82419409) is 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one is Cc1ccc(-n2nc(CS)c(O)cc2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is SNSKQGMYGAGVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-2-3-8(4-9(7)13)15-12(17)5-11(16)10(6-18)14-15/h2-5,16,18H,6H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one?
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 282.75 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82419409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).