4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid

C11H9FN2O2S — CID 107778942

IUPAC4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ncc[nH]2)c1
InChIInChI=1S/C11H9FN2O2S/c12-9-2-1-7(10(15)16)5-8(9)6-17-11-13-3-4-14-11/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyUWLIWXKTZZRJHZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.54
Rot. Bonds4

About 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid

4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 107778942) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID107778942
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ncc[nH]2)c1
InChIInChI=1S/C11H9FN2O2S/c12-9-2-1-7(10(15)16)5-8(9)6-17-11-13-3-4-14-11/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyUWLIWXKTZZRJHZ-UHFFFAOYSA-N
XLogP2.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid 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

4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
CID 107782738
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid (CID 107778942) is 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(F)c(CSc2ncc[nH]2)c1.
What is the InChIKey of 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is UWLIWXKTZZRJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c12-9-2-1-7(10(15)16)5-8(9)6-17-11-13-3-4-14-11/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid?
4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107778942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).