6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one

C20H18N2OS — CID 51048702

IUPAC6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one
SMILESCSc1ccc(-c2ccc(=O)n(C/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2OS/c1-24-18-11-9-17(10-12-18)19-13-14-20(23)22(21-19)15-5-8-16-6-3-2-4-7-16/h2-14H,15H2,1H3/b8-5+
InChIKeyYFWDHNDPVBLPKM-VMPITWQZSA-N
MW334.44 g/mol
LogP4.35
Rot. Bonds5

About 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one

6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one (PubChem CID 51048702) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one
PubChem CID51048702
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one
SMILESCSc1ccc(-c2ccc(=O)n(C/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2OS/c1-24-18-11-9-17(10-12-18)19-13-14-20(23)22(21-19)15-5-8-16-6-3-2-4-7-16/h2-14H,15H2,1H3/b8-5+
InChIKeyYFWDHNDPVBLPKM-VMPITWQZSA-N
XLogP4.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
The IUPAC name of 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one (CID 51048702) is 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one is CSc1ccc(-c2ccc(=O)n(C/C=C/c3ccccc3)n2)cc1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
The InChIKey is YFWDHNDPVBLPKM-VMPITWQZSA-N. The full InChI is InChI=1S/C20H18N2OS/c1-24-18-11-9-17(10-12-18)19-13-14-20(23)22(21-19)15-5-8-16-6-3-2-4-7-16/h2-14H,15H2,1H3/b8-5+.
What are the key properties of 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one?
6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one has a molecular weight of 334.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-2-[(E)-3-phenylprop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 51048702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).