9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium

C20H12F3S+ — CID 164686828

IUPAC9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium
SMILESFC(F)(F)c1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1
InChIInChI=1S/C20H12F3S/c21-20(22,23)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)19/h1-12H/q+1
InChIKeyLAMLAVYMZHQYFS-UHFFFAOYSA-N
MW341.38 g/mol
LogP7.02
Rot. Bonds1

About 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium

9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium (PubChem CID 164686828) has the molecular formula C20H12F3S+ and a molecular weight of 341.38 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium
PubChem CID164686828
Molecular FormulaC20H12F3S+
Molecular Weight341.38 g/mol
Exact Mass341.06
IUPAC Name9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium
SMILESFC(F)(F)c1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1
InChIInChI=1S/C20H12F3S/c21-20(22,23)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)19/h1-12H/q+1
InChIKeyLAMLAVYMZHQYFS-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.38
LogP ≤ 57.02
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium?
The IUPAC name of 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium (CID 164686828) is 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium.
What is the SMILES notation for 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium?
The canonical SMILES for 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium is FC(F)(F)c1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1.
What is the InChIKey of 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium?
The InChIKey is LAMLAVYMZHQYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3S/c21-20(22,23)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)19/h1-12H/q+1.
What are the key properties of 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium?
9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium has a molecular weight of 341.38 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)phenyl]thioxanthen-10-ium is sourced from PubChem (CID 164686828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).