2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole

C13H13F3N2S — CID 129248648

IUPAC2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole
SMILESCCSc1cc(C(F)(F)F)ccc1-c1nccn1C
InChIInChI=1S/C13H13F3N2S/c1-3-19-11-8-9(13(14,15)16)4-5-10(11)12-17-6-7-18(12)2/h4-8H,3H2,1-2H3
InChIKeyZMEXOWDDPGAPOX-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.22
Rot. Bonds3

About 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole

2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole (PubChem CID 129248648) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole
PubChem CID129248648
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole
SMILESCCSc1cc(C(F)(F)F)ccc1-c1nccn1C
InChIInChI=1S/C13H13F3N2S/c1-3-19-11-8-9(13(14,15)16)4-5-10(11)12-17-6-7-18(12)2/h4-8H,3H2,1-2H3
InChIKeyZMEXOWDDPGAPOX-UHFFFAOYSA-N
XLogP4.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole?
The IUPAC name of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole (CID 129248648) is 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole?
The canonical SMILES for 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole is CCSc1cc(C(F)(F)F)ccc1-c1nccn1C.
What is the InChIKey of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole?
The InChIKey is ZMEXOWDDPGAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-3-19-11-8-9(13(14,15)16)4-5-10(11)12-17-6-7-18(12)2/h4-8H,3H2,1-2H3.
What are the key properties of 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole?
2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole has a molecular weight of 286.32 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole is sourced from PubChem (CID 129248648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).