2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C18H12FN3O3S — CID 8543137

IUPAC2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(-c2ccc(F)cc2)nn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12FN3O3S/c19-14-6-4-12(5-7-14)16-8-9-18(21-20-16)26-11-17(23)13-2-1-3-15(10-13)22(24)25/h1-10H,11H2
InChIKeyFXHINJVWIKTNHS-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.17
Rot. Bonds6

About 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 8543137) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID8543137
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(-c2ccc(F)cc2)nn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12FN3O3S/c19-14-6-4-12(5-7-14)16-8-9-18(21-20-16)26-11-17(23)13-2-1-3-15(10-13)22(24)25/h1-10H,11H2
InChIKeyFXHINJVWIKTNHS-UHFFFAOYSA-N
XLogP4.17
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 8543137) is 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone is O=C(CSc1ccc(-c2ccc(F)cc2)nn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is FXHINJVWIKTNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-14-6-4-12(5-7-14)16-8-9-18(21-20-16)26-11-17(23)13-2-1-3-15(10-13)22(24)25/h1-10H,11H2.
What are the key properties of 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 369.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 8543137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).