3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one

C16H12N2O2S — CID 71374989

IUPAC3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc3c(c2)Sc2ccccc2O3)=NN1
InChIInChI=1S/C16H12N2O2S/c19-16-8-6-11(17-18-16)10-5-7-13-15(9-10)21-14-4-2-1-3-12(14)20-13/h1-5,7,9H,6,8H2,(H,18,19)
InChIKeyWWJVDDKBDCBRBO-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.56
Rot. Bonds1

About 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one

3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 71374989) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID71374989
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc3c(c2)Sc2ccccc2O3)=NN1
InChIInChI=1S/C16H12N2O2S/c19-16-8-6-11(17-18-16)10-5-7-13-15(9-10)21-14-4-2-1-3-12(14)20-13/h1-5,7,9H,6,8H2,(H,18,19)
InChIKeyWWJVDDKBDCBRBO-UHFFFAOYSA-N
XLogP3.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one (CID 71374989) is 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc3c(c2)Sc2ccccc2O3)=NN1.
What is the InChIKey of 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is WWJVDDKBDCBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16-8-6-11(17-18-16)10-5-7-13-15(9-10)21-14-4-2-1-3-12(14)20-13/h1-5,7,9H,6,8H2,(H,18,19).
What are the key properties of 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one?
3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 296.35 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 71374989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).