4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole

C11H10ClFN2S — CID 141011787

IUPAC4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole
SMILESFc1ccc(-c2c(CCCl)ncn2S)cc1
InChIInChI=1S/C11H10ClFN2S/c12-6-5-10-11(15(16)7-14-10)8-1-3-9(13)4-2-8/h1-4,7,16H,5-6H2
InChIKeyMAWXQJKGUMMUBG-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.16
Rot. Bonds3

About 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole

4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole (PubChem CID 141011787) has the molecular formula C11H10ClFN2S and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole
PubChem CID141011787
Molecular FormulaC11H10ClFN2S
Molecular Weight256.73 g/mol
Exact Mass256.02
IUPAC Name4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole
SMILESFc1ccc(-c2c(CCCl)ncn2S)cc1
InChIInChI=1S/C11H10ClFN2S/c12-6-5-10-11(15(16)7-14-10)8-1-3-9(13)4-2-8/h1-4,7,16H,5-6H2
InChIKeyMAWXQJKGUMMUBG-UHFFFAOYSA-N
XLogP3.16
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole?
The IUPAC name of 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole (CID 141011787) is 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole.
What is the SMILES notation for 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole?
The canonical SMILES for 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole is Fc1ccc(-c2c(CCCl)ncn2S)cc1.
What is the InChIKey of 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole?
The InChIKey is MAWXQJKGUMMUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2S/c12-6-5-10-11(15(16)7-14-10)8-1-3-9(13)4-2-8/h1-4,7,16H,5-6H2.
What are the key properties of 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole?
4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole has a molecular weight of 256.73 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole is sourced from PubChem (CID 141011787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).