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

C12H20BF7N2S — CID 139202070

IUPAC4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate
SMILESCc1c(C)[n+](C(C)C)c(SC(F)(F)F)n1C(C)C.F[B-](F)(F)F
InChIInChI=1S/C12H20F3N2S.BF4/c1-7(2)16-9(5)10(6)17(8(3)4)11(16)18-12(13,14)15;2-1(3,4)5/h7-8H,1-6H3;/q+1;-1
InChIKeyCGKNRUCXVQBCDY-UHFFFAOYSA-N
MW368.17 g/mol
LogP5.47
Rot. Bonds3

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

4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate (PubChem CID 139202070) has the molecular formula C12H20BF7N2S and a molecular weight of 368.17 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate
PubChem CID139202070
Molecular FormulaC12H20BF7N2S
Molecular Weight368.17 g/mol
Exact Mass368.13
IUPAC Name4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate
SMILESCc1c(C)[n+](C(C)C)c(SC(F)(F)F)n1C(C)C.F[B-](F)(F)F
InChIInChI=1S/C12H20F3N2S.BF4/c1-7(2)16-9(5)10(6)17(8(3)4)11(16)18-12(13,14)15;2-1(3,4)5/h7-8H,1-6H3;/q+1;-1
InChIKeyCGKNRUCXVQBCDY-UHFFFAOYSA-N
XLogP5.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.17
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate?
The IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate (CID 139202070) is 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate is Cc1c(C)[n+](C(C)C)c(SC(F)(F)F)n1C(C)C.F[B-](F)(F)F.
What is the InChIKey of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate?
The InChIKey is CGKNRUCXVQBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N2S.BF4/c1-7(2)16-9(5)10(6)17(8(3)4)11(16)18-12(13,14)15;2-1(3,4)5/h7-8H,1-6H3;/q+1;-1.
What are the key properties of 4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate?
4,5-dimethyl-1,3-di(propan-2-yl)-2-(trifluoromethylsulfanyl)imidazol-1-ium tetrafluoroborate has a molecular weight of 368.17 g/mol, XLogP of 5.47, 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 tetrafluoroborate is sourced from PubChem (CID 139202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).