1-(trifluoromethyl)-1H-dibenzothiophen-5-ium

C13H8F3S+ — CID 87956761

IUPAC1-(trifluoromethyl)-1H-dibenzothiophen-5-ium
SMILESFC(F)(F)C1C=CC=C2[S+]=c3ccccc3=C21
InChIInChI=1S/C13H8F3S/c14-13(15,16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)17-11/h1-7,9H/q+1
InChIKeyRYTAPNAQAPADSG-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.82
Rot. Bonds

About 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium

1-(trifluoromethyl)-1H-dibenzothiophen-5-ium (PubChem CID 87956761) has the molecular formula C13H8F3S+ and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium.

Molecular Properties

Compound Name1-(trifluoromethyl)-1H-dibenzothiophen-5-ium
PubChem CID87956761
Molecular FormulaC13H8F3S+
Molecular Weight253.27 g/mol
Exact Mass253.03
IUPAC Name1-(trifluoromethyl)-1H-dibenzothiophen-5-ium
SMILESFC(F)(F)C1C=CC=C2[S+]=c3ccccc3=C21
InChIInChI=1S/C13H8F3S/c14-13(15,16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)17-11/h1-7,9H/q+1
InChIKeyRYTAPNAQAPADSG-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium?
The IUPAC name of 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium (CID 87956761) is 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium.
What is the SMILES notation for 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium?
The canonical SMILES for 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium is FC(F)(F)C1C=CC=C2[S+]=c3ccccc3=C21.
What is the InChIKey of 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium?
The InChIKey is RYTAPNAQAPADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3S/c14-13(15,16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)17-11/h1-7,9H/q+1.
What are the key properties of 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium?
1-(trifluoromethyl)-1H-dibenzothiophen-5-ium has a molecular weight of 253.27 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-1H-dibenzothiophen-5-ium is sourced from PubChem (CID 87956761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).