6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid

C7H9F3N2O3S2 — CID 161359538

IUPAC6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.Sc1cn2c(n1)CCC2
InChIInChI=1S/C6H8N2S.CHF3O3S/c9-6-4-8-3-1-2-5(8)7-6;2-1(3,4)8(5,6)7/h4,9H,1-3H2;(H,5,6,7)
InChIKeyVOZLUIYLMVAUCB-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.51
Rot. Bonds

About 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid

6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid (PubChem CID 161359538) has the molecular formula C7H9F3N2O3S2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid
PubChem CID161359538
Molecular FormulaC7H9F3N2O3S2
Molecular Weight290.29 g/mol
Exact Mass290.00
IUPAC Name6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.Sc1cn2c(n1)CCC2
InChIInChI=1S/C6H8N2S.CHF3O3S/c9-6-4-8-3-1-2-5(8)7-6;2-1(3,4)8(5,6)7/h4,9H,1-3H2;(H,5,6,7)
InChIKeyVOZLUIYLMVAUCB-UHFFFAOYSA-N
XLogP1.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid?
The IUPAC name of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid (CID 161359538) is 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid?
The canonical SMILES for 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.Sc1cn2c(n1)CCC2.
What is the InChIKey of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid?
The InChIKey is VOZLUIYLMVAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S.CHF3O3S/c9-6-4-8-3-1-2-5(8)7-6;2-1(3,4)8(5,6)7/h4,9H,1-3H2;(H,5,6,7).
What are the key properties of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid?
6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid has a molecular weight of 290.29 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 161359538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).