2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole

C18H17FN2S — CID 67981194

IUPAC2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole
SMILESCCSc1ccccc1-c1cc(-c2nccn2C)ccc1F
InChIInChI=1S/C18H17FN2S/c1-3-22-17-7-5-4-6-14(17)15-12-13(8-9-16(15)19)18-20-10-11-21(18)2/h4-12H,3H2,1-2H3
InChIKeyHMNMPNZKPISCFO-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.01
Rot. Bonds4

About 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole

2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole (PubChem CID 67981194) has the molecular formula C18H17FN2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole
PubChem CID67981194
Molecular FormulaC18H17FN2S
Molecular Weight312.41 g/mol
Exact Mass312.11
IUPAC Name2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole
SMILESCCSc1ccccc1-c1cc(-c2nccn2C)ccc1F
InChIInChI=1S/C18H17FN2S/c1-3-22-17-7-5-4-6-14(17)15-12-13(8-9-16(15)19)18-20-10-11-21(18)2/h4-12H,3H2,1-2H3
InChIKeyHMNMPNZKPISCFO-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole?
The IUPAC name of 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole (CID 67981194) is 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole.
What is the SMILES notation for 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole?
The canonical SMILES for 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole is CCSc1ccccc1-c1cc(-c2nccn2C)ccc1F.
What is the InChIKey of 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole?
The InChIKey is HMNMPNZKPISCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2S/c1-3-22-17-7-5-4-6-14(17)15-12-13(8-9-16(15)19)18-20-10-11-21(18)2/h4-12H,3H2,1-2H3.
What are the key properties of 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole?
2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole has a molecular weight of 312.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylsulfanylphenyl)-4-fluorophenyl]-1-methylimidazole is sourced from PubChem (CID 67981194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).