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

C14H14N2O2S — CID 70437145

IUPAC3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cccc(C=Cc2ccc(=O)[nH]n2)c1SC
InChIInChI=1S/C14H14N2O2S/c1-18-12-5-3-4-10(14(12)19-2)6-7-11-8-9-13(17)16-15-11/h3-9H,1-2H3,(H,16,17)
InChIKeyPCQXSMKNYHZSNL-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.67
Rot. Bonds4

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

3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70437145) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70437145
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cccc(C=Cc2ccc(=O)[nH]n2)c1SC
InChIInChI=1S/C14H14N2O2S/c1-18-12-5-3-4-10(14(12)19-2)6-7-11-8-9-13(17)16-15-11/h3-9H,1-2H3,(H,16,17)
InChIKeyPCQXSMKNYHZSNL-UHFFFAOYSA-N
XLogP2.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.67
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-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70437145) is 3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one is COc1cccc(C=Cc2ccc(=O)[nH]n2)c1SC.
What is the InChIKey of 3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is PCQXSMKNYHZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-12-5-3-4-10(14(12)19-2)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-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[2-(3-methoxy-2-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 274.35 g/mol, XLogP of 2.67, 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-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70437145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).