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

C14H14N2O3S — CID 70436439

IUPAC3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cccc(C=Cc2ccc(=O)[nH]n2)c1S(C)=O
InChIInChI=1S/C14H14N2O3S/c1-19-12-5-3-4-10(14(12)20(2)18)6-7-11-8-9-13(17)16-15-11/h3-9H,1-2H3,(H,16,17)
InChIKeyXFPWIWIGCZBRMC-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.69
Rot. Bonds4

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

3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70436439) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70436439
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cccc(C=Cc2ccc(=O)[nH]n2)c1S(C)=O
InChIInChI=1S/C14H14N2O3S/c1-19-12-5-3-4-10(14(12)20(2)18)6-7-11-8-9-13(17)16-15-11/h3-9H,1-2H3,(H,16,17)
InChIKeyXFPWIWIGCZBRMC-UHFFFAOYSA-N
XLogP1.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70436439) is 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one is COc1cccc(C=Cc2ccc(=O)[nH]n2)c1S(C)=O.
What is the InChIKey of 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is XFPWIWIGCZBRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-12-5-3-4-10(14(12)20(2)18)6-7-11-8-9-13(17)16-15-11/h3-9H,1-2H3,(H,16,17).
What are the key properties of 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 290.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxy-2-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70436439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).