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

C12H10F13IN2S — CID 139203393

IUPAC3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide
SMILESC[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
InChIInChI=1S/C12H9F13N2S.HI/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;1H
InChIKeyFCTSRQJNHMRDCY-UHFFFAOYSA-N
MW588.17 g/mol
LogP2.06
Rot. Bonds8

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

3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide (PubChem CID 139203393) has the molecular formula C12H10F13IN2S and a molecular weight of 588.17 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 iodide.

Molecular Properties

Compound Name3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide
PubChem CID139203393
Molecular FormulaC12H10F13IN2S
Molecular Weight588.17 g/mol
Exact Mass587.94
IUPAC Name3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide
SMILESC[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
InChIInChI=1S/C12H9F13N2S.HI/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;1H
InChIKeyFCTSRQJNHMRDCY-UHFFFAOYSA-N
XLogP2.06
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
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 iodide (CID 139203393) is 3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide.
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 iodide?
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 iodide is C[n+]1cc[nH]c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-].
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 iodide?
The InChIKey is FCTSRQJNHMRDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13N2S.HI/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;1H.
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 iodide?
3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide has a molecular weight of 588.17 g/mol, XLogP of 2.06, 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 iodide is sourced from PubChem (CID 139203393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).