3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium

C12H10F13N2S+ — CID 139203394

IUPAC3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F13N2S/c1-27-4-3-26-6(27)28-5-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-4H,2,5H2,1H3/p+1
InChIKeyVMXKZMHOSSVUHY-UHFFFAOYSA-O
MW461.27 g/mol
LogP5.06
Rot. Bonds8

About 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium

3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium (PubChem CID 139203394) has the molecular formula C12H10F13N2S+ and a molecular weight of 461.27 g/mol. Its IUPAC name is 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium
PubChem CID139203394
Molecular FormulaC12H10F13N2S+
Molecular Weight461.27 g/mol
Exact Mass461.04
IUPAC Name3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F13N2S/c1-27-4-3-26-6(27)28-5-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-4H,2,5H2,1H3/p+1
InChIKeyVMXKZMHOSSVUHY-UHFFFAOYSA-O
XLogP5.06
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium (CID 139203394) is 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium is C[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium?
The InChIKey is VMXKZMHOSSVUHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9F13N2S/c1-27-4-3-26-6(27)28-5-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-4H,2,5H2,1H3/p+1.
What are the key properties of 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium?
3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium has a molecular weight of 461.27 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium is sourced from PubChem (CID 139203394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).