2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole

C11H10ClFN2S — CID 5049562

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole
SMILESCn1ccnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C11H10ClFN2S/c1-15-5-4-14-11(15)16-7-8-2-3-9(13)6-10(8)12/h2-6H,7H2,1H3
InChIKeyMJXMRHZWCCCRNZ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.50
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole (PubChem CID 5049562) has the molecular formula C11H10ClFN2S and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole
PubChem CID5049562
Molecular FormulaC11H10ClFN2S
Molecular Weight256.73 g/mol
Exact Mass256.02
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole
SMILESCn1ccnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C11H10ClFN2S/c1-15-5-4-14-11(15)16-7-8-2-3-9(13)6-10(8)12/h2-6H,7H2,1H3
InChIKeyMJXMRHZWCCCRNZ-UHFFFAOYSA-N
XLogP3.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole (CID 5049562) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole is Cn1ccnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole?
The InChIKey is MJXMRHZWCCCRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2S/c1-15-5-4-14-11(15)16-7-8-2-3-9(13)6-10(8)12/h2-6H,7H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole has a molecular weight of 256.73 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 5049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).