4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium

C12H20F3N2S+ — CID 139202071

IUPAC4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium
SMILESCc1c(C)[n+](C(C)C)c(SC(F)(F)F)n1C(C)C
InChIInChI=1S/C12H20F3N2S/c1-7(2)16-9(5)10(6)17(8(3)4)11(16)18-12(13,14)15/h7-8H,1-6H3/q+1
InChIKeyHWAYJAXIZNSCGO-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.17
Rot. Bonds3

About 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium

4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium (PubChem CID 139202071) has the molecular formula C12H20F3N2S+ and a molecular weight of 281.37 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium
PubChem CID139202071
Molecular FormulaC12H20F3N2S+
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium
SMILESCc1c(C)[n+](C(C)C)c(SC(F)(F)F)n1C(C)C
InChIInChI=1S/C12H20F3N2S/c1-7(2)16-9(5)10(6)17(8(3)4)11(16)18-12(13,14)15/h7-8H,1-6H3/q+1
InChIKeyHWAYJAXIZNSCGO-UHFFFAOYSA-N
XLogP4.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,5-Dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate
CID 139202070
2-Fluoro-4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium
CID 155932247
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)imidazole
CID 21806710
2-(4,4-Difluorobut-3-enylsulfanyl)-1,4,5-trimethylimidazole
CID 21850321
2-(4,4-Difluorobut-3-enylsulfanyl)-1-ethyl-4,5-dimethylimidazole
CID 21850340
1,3-Diethyl-4,5-bis(trifluoromethyl)imidazol-1-ium
CID 87918507
4,5-Bis(trifluoromethyl)-1-methyl-3-ethyl-1H-imidazole-3-ium
CID 87918510
1,2-Diethyl-5-methyl-4-(trifluoromethyl)imidazole
CID 145385909
1-Propan-2-yl-4,5-bis(trifluoromethyl)imidazole
CID 166740492
1-Ethyl-4,5-dimethyl-2-(trifluoromethyl)imidazole
CID 167245054
2-Tert-butyl-1,5-dimethyl-4-(trifluoromethyl)imidazole
CID 169322162
2-Tert-butyl-1,4-dimethyl-5-(trifluoromethyl)imidazole
CID 169322166

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium?
The IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium (CID 139202071) is 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium?
The canonical SMILES for 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium is Cc1c(C)[n+](C(C)C)c(SC(F)(F)F)n1C(C)C.
What is the InChIKey of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium?
The InChIKey is HWAYJAXIZNSCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N2S/c1-7(2)16-9(5)10(6)17(8(3)4)11(16)18-12(13,14)15/h7-8H,1-6H3/q+1.
What are the key properties of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium?
4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium has a molecular weight of 281.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium is sourced from PubChem (CID 139202071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).