2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole

C8H10BrF3N2OS — CID 146553070

IUPAC2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole
SMILESCSCCOCn1cc(C(F)(F)F)nc1Br
InChIInChI=1S/C8H10BrF3N2OS/c1-16-3-2-15-5-14-4-6(8(10,11)12)13-7(14)9/h4H,2-3,5H2,1H3
InChIKeyPMYRIMBAGYALKU-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.00
Rot. Bonds5

About 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole

2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole (PubChem CID 146553070) has the molecular formula C8H10BrF3N2OS and a molecular weight of 319.15 g/mol. Its IUPAC name is 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole
PubChem CID146553070
Molecular FormulaC8H10BrF3N2OS
Molecular Weight319.15 g/mol
Exact Mass317.96
IUPAC Name2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole
SMILESCSCCOCn1cc(C(F)(F)F)nc1Br
InChIInChI=1S/C8H10BrF3N2OS/c1-16-3-2-15-5-14-4-6(8(10,11)12)13-7(14)9/h4H,2-3,5H2,1H3
InChIKeyPMYRIMBAGYALKU-UHFFFAOYSA-N
XLogP3.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole (CID 146553070) is 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole is CSCCOCn1cc(C(F)(F)F)nc1Br.
What is the InChIKey of 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole?
The InChIKey is PMYRIMBAGYALKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2OS/c1-16-3-2-15-5-14-4-6(8(10,11)12)13-7(14)9/h4H,2-3,5H2,1H3.
What are the key properties of 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole?
2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole has a molecular weight of 319.15 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 146553070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).