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

C11H17F3N2OS — CID 81335925

IUPAC4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c1-10(2,3)8-6-15-9(18)16(8)4-5-17-7-11(12,13)14/h6H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyCDLMSMKONIEEGN-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.42
Rot. Bonds4

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

4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81335925) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81335925
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c1-10(2,3)8-6-15-9(18)16(8)4-5-17-7-11(12,13)14/h6H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyCDLMSMKONIEEGN-UHFFFAOYSA-N
XLogP3.42
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.42
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-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 81335925) is 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is CDLMSMKONIEEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-10(2,3)8-6-15-9(18)16(8)4-5-17-7-11(12,13)14/h6H,4-5,7H2,1-3H3,(H,15,18).
What are the key properties of 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 282.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).