3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid

C11H9FN2O2S — CID 2113884

IUPAC3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O2S/c1-17-11-13-6-9(10(15)16)14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyJHAJBCBHPAHTOM-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.43
Rot. Bonds3

About 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 2113884) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID2113884
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O2S/c1-17-11-13-6-9(10(15)16)14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyJHAJBCBHPAHTOM-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid (CID 2113884) is 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid is CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is JHAJBCBHPAHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-17-11-13-6-9(10(15)16)14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16).
What are the key properties of 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 2113884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).