methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate

C12H8ClFN2O2S — CID 106522928

IUPACmethyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2cc(Cl)n[nH]c2=S)c1
InChIInChI=1S/C12H8ClFN2O2S/c1-18-12(17)7-2-6(3-8(14)4-7)9-5-10(13)15-16-11(9)19/h2-5H,1H3,(H,16,19)
InChIKeyBELSHJBDRNFDGM-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.39
Rot. Bonds2

About methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate

methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate (PubChem CID 106522928) has the molecular formula C12H8ClFN2O2S and a molecular weight of 298.73 g/mol. Its IUPAC name is methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
PubChem CID106522928
Molecular FormulaC12H8ClFN2O2S
Molecular Weight298.73 g/mol
Exact Mass298.00
IUPAC Namemethyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2cc(Cl)n[nH]c2=S)c1
InChIInChI=1S/C12H8ClFN2O2S/c1-18-12(17)7-2-6(3-8(14)4-7)9-5-10(13)15-16-11(9)19/h2-5H,1H3,(H,16,19)
InChIKeyBELSHJBDRNFDGM-UHFFFAOYSA-N
XLogP3.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
CID 106763136
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
CID 106522919
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
CID 106522924
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005
methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
CID 103186711
6-amino-3-(3-fluoro-5-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 53229574

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate (CID 106522928) is methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2cc(Cl)n[nH]c2=S)c1.
What is the InChIKey of methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate?
The InChIKey is BELSHJBDRNFDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2S/c1-18-12(17)7-2-6(3-8(14)4-7)9-5-10(13)15-16-11(9)19/h2-5H,1H3,(H,16,19).
What are the key properties of methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate?
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate has a molecular weight of 298.73 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate is sourced from PubChem (CID 106522928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).