4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one

C17H16N2OS — CID 68850451

IUPAC4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one
SMILESCSc1ccc(-c2n[nH]c(=O)cc2C2=CCCC=C2)cc1
InChIInChI=1S/C17H16N2OS/c1-21-14-9-7-13(8-10-14)17-15(11-16(20)18-19-17)12-5-3-2-4-6-12/h3,5-11H,2,4H2,1H3,(H,18,20)
InChIKeyKXJKVPBPFGGBTL-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.89
Rot. Bonds3

About 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one

4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one (PubChem CID 68850451) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one
PubChem CID68850451
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one
SMILESCSc1ccc(-c2n[nH]c(=O)cc2C2=CCCC=C2)cc1
InChIInChI=1S/C17H16N2OS/c1-21-14-9-7-13(8-10-14)17-15(11-16(20)18-19-17)12-5-3-2-4-6-12/h3,5-11H,2,4H2,1H3,(H,18,20)
InChIKeyKXJKVPBPFGGBTL-UHFFFAOYSA-N
XLogP3.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one (CID 68850451) is 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one is CSc1ccc(-c2n[nH]c(=O)cc2C2=CCCC=C2)cc1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one?
The InChIKey is KXJKVPBPFGGBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-21-14-9-7-13(8-10-14)17-15(11-16(20)18-19-17)12-5-3-2-4-6-12/h3,5-11H,2,4H2,1H3,(H,18,20).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one?
4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one has a molecular weight of 296.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-3-(4-methylsulfanylphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 68850451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).