O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate

C14H12ClFN2OS — CID 18956929

IUPACO-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate
SMILESCCCC(=S)Oc1cc(Cl)nnc1-c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2OS/c1-2-3-13(20)19-11-8-12(15)17-18-14(11)9-4-6-10(16)7-5-9/h4-8H,2-3H2,1H3
InChIKeyVDXLWKWEFKVPFL-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.44
Rot. Bonds4

About O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate

O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate (PubChem CID 18956929) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate.

Molecular Properties

Compound NameO-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate
PubChem CID18956929
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC NameO-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate
SMILESCCCC(=S)Oc1cc(Cl)nnc1-c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2OS/c1-2-3-13(20)19-11-8-12(15)17-18-14(11)9-4-6-10(16)7-5-9/h4-8H,2-3H2,1H3
InChIKeyVDXLWKWEFKVPFL-UHFFFAOYSA-N
XLogP4.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate?
The IUPAC name of O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate (CID 18956929) is O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate.
What is the SMILES notation for O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate?
The canonical SMILES for O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate is CCCC(=S)Oc1cc(Cl)nnc1-c1ccc(F)cc1.
What is the InChIKey of O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate?
The InChIKey is VDXLWKWEFKVPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-2-3-13(20)19-11-8-12(15)17-18-14(11)9-4-6-10(16)7-5-9/h4-8H,2-3H2,1H3.
What are the key properties of O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate?
O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate has a molecular weight of 310.78 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[6-chloro-3-(4-fluorophenyl)pyridazin-4-yl] butanethioate is sourced from PubChem (CID 18956929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).