3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione

C11H8ClFN2OS — CID 106520541

IUPAC3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
SMILESCOc1cccc(-c2cc(Cl)n[nH]c2=S)c1F
InChIInChI=1S/C11H8ClFN2OS/c1-16-8-4-2-3-6(10(8)13)7-5-9(12)14-15-11(7)17/h2-5H,1H3,(H,15,17)
InChIKeyZZKPNOQJYJNKRI-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.61
Rot. Bonds2

About 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione

3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione (PubChem CID 106520541) has the molecular formula C11H8ClFN2OS and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
PubChem CID106520541
Molecular FormulaC11H8ClFN2OS
Molecular Weight270.72 g/mol
Exact Mass270.00
IUPAC Name3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
SMILESCOc1cccc(-c2cc(Cl)n[nH]c2=S)c1F
InChIInChI=1S/C11H8ClFN2OS/c1-16-8-4-2-3-6(10(8)13)7-5-9(12)14-15-11(7)17/h2-5H,1H3,(H,15,17)
InChIKeyZZKPNOQJYJNKRI-UHFFFAOYSA-N
XLogP3.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazin-6-one
CID 106520555
4-chloro-6-(2-fluoro-3-methoxyphenyl)-2-methylpyrimidine
CID 82812450
3-chloro-5-(2-methylphenyl)-1H-pyridazine-6-thione
CID 106514485
5-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106520508
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
1,2,3-trichloro-5-(2-fluoro-3-methoxyphenyl)benzene
CID 134620248
4-(2-fluoro-3-methoxyphenyl)-1H-pyrazol-5-amine
CID 117295549
6-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106520556
6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
CID 106520545
2-(2-fluoro-3-methoxyphenyl)phenol
CID 53218569
6-(2-fluoro-3-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 82811355
4-chloro-6-(2-fluoro-3-methoxyphenyl)-2,5-dimethylpyrimidine
CID 82811061

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione?
The IUPAC name of 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione (CID 106520541) is 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione.
What is the SMILES notation for 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione?
The canonical SMILES for 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione is COc1cccc(-c2cc(Cl)n[nH]c2=S)c1F.
What is the InChIKey of 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione?
The InChIKey is ZZKPNOQJYJNKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2OS/c1-16-8-4-2-3-6(10(8)13)7-5-9(12)14-15-11(7)17/h2-5H,1H3,(H,15,17).
What are the key properties of 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione?
3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione has a molecular weight of 270.72 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione is sourced from PubChem (CID 106520541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).