methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate

C13H10FNO2S — CID 106522924

IUPACmethyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2cccc(=S)[nH]2)c1
InChIInChI=1S/C13H10FNO2S/c1-17-13(16)9-5-8(6-10(14)7-9)11-3-2-4-12(18)15-11/h2-7H,1H3,(H,15,18)
InChIKeyXGGAGPDJEZRPJA-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.34
Rot. Bonds2

About methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate

methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate (PubChem CID 106522924) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
PubChem CID106522924
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Namemethyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2cccc(=S)[nH]2)c1
InChIInChI=1S/C13H10FNO2S/c1-17-13(16)9-5-8(6-10(14)7-9)11-3-2-4-12(18)15-11/h2-7H,1H3,(H,15,18)
InChIKeyXGGAGPDJEZRPJA-UHFFFAOYSA-N
XLogP3.34
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
methyl 3-fluorobenzoate
CID 521184
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
CID 132915371
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
CID 106522928
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
3-fluoro-5-(1H-pyrrol-2-yl)benzoic acid
CID 103341535
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
CID 106522919
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228002

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate (CID 106522924) is methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate is COC(=O)c1cc(F)cc(-c2cccc(=S)[nH]2)c1.
What is the InChIKey of methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate?
The InChIKey is XGGAGPDJEZRPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-17-13(16)9-5-8(6-10(14)7-9)11-3-2-4-12(18)15-11/h2-7H,1H3,(H,15,18).
What are the key properties of methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate?
methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate has a molecular weight of 263.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate is sourced from PubChem (CID 106522924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).