4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole

C11H11FN2S — CID 70530812

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole
SMILESCn1cnc(SCc2cccc(F)c2)c1
InChIInChI=1S/C11H11FN2S/c1-14-6-11(13-8-14)15-7-9-3-2-4-10(12)5-9/h2-6,8H,7H2,1H3
InChIKeyGHSKDMUYCQRFEA-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.85
Rot. Bonds3

About 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole

4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole (PubChem CID 70530812) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole
PubChem CID70530812
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole
SMILESCn1cnc(SCc2cccc(F)c2)c1
InChIInChI=1S/C11H11FN2S/c1-14-6-11(13-8-14)15-7-9-3-2-4-10(12)5-9/h2-6,8H,7H2,1H3
InChIKeyGHSKDMUYCQRFEA-UHFFFAOYSA-N
XLogP2.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole (CID 70530812) is 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole is Cn1cnc(SCc2cccc(F)c2)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole?
The InChIKey is GHSKDMUYCQRFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c1-14-6-11(13-8-14)15-7-9-3-2-4-10(12)5-9/h2-6,8H,7H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole?
4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole has a molecular weight of 222.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 70530812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).