3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one

C13H12N2O2S — CID 70437991

IUPAC3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCS(=O)c1ccc(/C=C/c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H12N2O2S/c1-18(17)12-7-3-10(4-8-12)2-5-11-6-9-13(16)15-14-11/h2-9H,1H3,(H,15,16)/b5-2+
InChIKeyAAHZRSYOTFMPJQ-GORDUTHDSA-N
MW260.32 g/mol
LogP1.68
Rot. Bonds3

About 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one

3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70437991) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70437991
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCS(=O)c1ccc(/C=C/c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H12N2O2S/c1-18(17)12-7-3-10(4-8-12)2-5-11-6-9-13(16)15-14-11/h2-9H,1H3,(H,15,16)/b5-2+
InChIKeyAAHZRSYOTFMPJQ-GORDUTHDSA-N
XLogP1.68
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70437991) is 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one is CS(=O)c1ccc(/C=C/c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is AAHZRSYOTFMPJQ-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-18(17)12-7-3-10(4-8-12)2-5-11-6-9-13(16)15-14-11/h2-9H,1H3,(H,15,16)/b5-2+.
What are the key properties of 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 260.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70437991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).