1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C16H10F4N2O3S — CID 90363707

IUPAC1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccnnc1
InChIInChI=1S/C16H10F4N2O3S/c17-15(18)16(19,20)26-14-7-9(1-4-13(14)25-15)11(23)2-3-12(24)10-5-6-21-22-8-10/h1,4-8H,2-3H2
InChIKeyNEIGRNZIESWDGG-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.99
Rot. Bonds5

About 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 90363707) has the molecular formula C16H10F4N2O3S and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID90363707
Molecular FormulaC16H10F4N2O3S
Molecular Weight386.33 g/mol
Exact Mass386.03
IUPAC Name1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccnnc1
InChIInChI=1S/C16H10F4N2O3S/c17-15(18)16(19,20)26-14-7-9(1-4-13(14)25-15)11(23)2-3-12(24)10-5-6-21-22-8-10/h1,4-8H,2-3H2
InChIKeyNEIGRNZIESWDGG-UHFFFAOYSA-N
XLogP3.99
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 90363707) is 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccnnc1.
What is the InChIKey of 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is NEIGRNZIESWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O3S/c17-15(18)16(19,20)26-14-7-9(1-4-13(14)25-15)11(23)2-3-12(24)10-5-6-21-22-8-10/h1,4-8H,2-3H2.
What are the key properties of 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 386.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).