5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole

C9H13F3N2OS2 — CID 126825918

IUPAC5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole
SMILESCOCCSCc1cnc(SC(F)(F)F)n1C
InChIInChI=1S/C9H13F3N2OS2/c1-14-7(6-16-4-3-15-2)5-13-8(14)17-9(10,11)12/h5H,3-4,6H2,1-2H3
InChIKeyDSHWNUFXGPKODZ-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.91
Rot. Bonds6

About 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole

5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole (PubChem CID 126825918) has the molecular formula C9H13F3N2OS2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole
PubChem CID126825918
Molecular FormulaC9H13F3N2OS2
Molecular Weight286.34 g/mol
Exact Mass286.04
IUPAC Name5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole
SMILESCOCCSCc1cnc(SC(F)(F)F)n1C
InChIInChI=1S/C9H13F3N2OS2/c1-14-7(6-16-4-3-15-2)5-13-8(14)17-9(10,11)12/h5H,3-4,6H2,1-2H3
InChIKeyDSHWNUFXGPKODZ-UHFFFAOYSA-N
XLogP2.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole?
The IUPAC name of 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole (CID 126825918) is 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole.
What is the SMILES notation for 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole?
The canonical SMILES for 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole is COCCSCc1cnc(SC(F)(F)F)n1C.
What is the InChIKey of 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole?
The InChIKey is DSHWNUFXGPKODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS2/c1-14-7(6-16-4-3-15-2)5-13-8(14)17-9(10,11)12/h5H,3-4,6H2,1-2H3.
What are the key properties of 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole?
5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole has a molecular weight of 286.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanylmethyl)-1-methyl-2-(trifluoromethylsulfanyl)imidazole is sourced from PubChem (CID 126825918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).