5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

C8H11F3N2OS — CID 81336096

IUPAC5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCc1cn(CCOCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C8H11F3N2OS/c1-6-4-13(7(15)12-6)2-3-14-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,15)
InChIKeyBEPKCGNJQMNICT-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.43
Rot. Bonds4

About 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81336096) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81336096
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCc1cn(CCOCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C8H11F3N2OS/c1-6-4-13(7(15)12-6)2-3-14-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,15)
InChIKeyBEPKCGNJQMNICT-UHFFFAOYSA-N
XLogP2.43
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 64863377
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335926
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336042
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-imidazole-2-thione
CID 105905338
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-imidazole-2-thione
CID 105905342
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-imidazole-2-thione
CID 105905345
5-(ethoxymethyl)-3-propan-2-yl-1H-imidazole-2-thione
CID 137382716
3-(2-butoxyethyl)-4-methyl-1H-imidazole-2-thione
CID 81334724
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-methyl-1H-imidazole-2-thione
CID 81334797
3-(1-ethoxypropan-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81334841
3-(1-methoxypropan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81334895

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 81336096) is 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is Cc1cn(CCOCC(F)(F)F)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is BEPKCGNJQMNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c1-6-4-13(7(15)12-6)2-3-14-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,15).
What are the key properties of 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 240.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81336096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).