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

C9H13F3N2OS — CID 81336042

IUPAC4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2OS/c1-2-7-5-13-8(16)14(7)3-4-15-6-9(10,11)12/h5H,2-4,6H2,1H3,(H,13,16)
InChIKeyZEPYKRAFTBFEFX-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.69
Rot. Bonds5

About 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81336042) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81336042
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2OS/c1-2-7-5-13-8(16)14(7)3-4-15-6-9(10,11)12/h5H,2-4,6H2,1H3,(H,13,16)
InChIKeyZEPYKRAFTBFEFX-UHFFFAOYSA-N
XLogP2.69
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 81336042) is 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is ZEPYKRAFTBFEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-2-7-5-13-8(16)14(7)3-4-15-6-9(10,11)12/h5H,2-4,6H2,1H3,(H,13,16).
What are the key properties of 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 254.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).