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

C8H11F3N2OS — CID 81335926

IUPAC4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C8H11F3N2OS/c1-6-4-12-7(15)13(6)2-3-14-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,15)
InChIKeyBOXGHFNYFMJVNE-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.43
Rot. Bonds4

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

4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81335926) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81335926
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C8H11F3N2OS/c1-6-4-12-7(15)13(6)2-3-14-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,15)
InChIKeyBOXGHFNYFMJVNE-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-(hydroxymethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 66147819
4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335925
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336042
5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336096
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
3-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 105905500
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 114126849
3-(2-butoxyethyl)-4-methyl-1H-imidazole-2-thione
CID 81334724

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 81335926) is 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is BOXGHFNYFMJVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c1-6-4-12-7(15)13(6)2-3-14-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,15).
What are the key properties of 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
4-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 4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).