O-(2,2,2-trifluoroethyl) acridine-9-carbothioate

C16H10F3NOS — CID 18006795

IUPACO-(2,2,2-trifluoroethyl) acridine-9-carbothioate
SMILESFC(F)(F)COC(=S)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C16H10F3NOS/c17-16(18,19)9-21-15(22)14-10-5-1-3-7-12(10)20-13-8-4-2-6-11(13)14/h1-8H,9H2
InChIKeyUKQUXMZFTAPNJZ-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.64
Rot. Bonds2

About O-(2,2,2-trifluoroethyl) acridine-9-carbothioate

O-(2,2,2-trifluoroethyl) acridine-9-carbothioate (PubChem CID 18006795) has the molecular formula C16H10F3NOS and a molecular weight of 321.32 g/mol. Its IUPAC name is O-(2,2,2-trifluoroethyl) acridine-9-carbothioate.

Molecular Properties

Compound NameO-(2,2,2-trifluoroethyl) acridine-9-carbothioate
PubChem CID18006795
Molecular FormulaC16H10F3NOS
Molecular Weight321.32 g/mol
Exact Mass321.04
IUPAC NameO-(2,2,2-trifluoroethyl) acridine-9-carbothioate
SMILESFC(F)(F)COC(=S)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C16H10F3NOS/c17-16(18,19)9-21-15(22)14-10-5-1-3-7-12(10)20-13-8-4-2-6-11(13)14/h1-8H,9H2
InChIKeyUKQUXMZFTAPNJZ-UHFFFAOYSA-N
XLogP4.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2,2,2-trifluoroethyl) acridine-9-carbothioate?
The IUPAC name of O-(2,2,2-trifluoroethyl) acridine-9-carbothioate (CID 18006795) is O-(2,2,2-trifluoroethyl) acridine-9-carbothioate.
What is the SMILES notation for O-(2,2,2-trifluoroethyl) acridine-9-carbothioate?
The canonical SMILES for O-(2,2,2-trifluoroethyl) acridine-9-carbothioate is FC(F)(F)COC(=S)c1c2ccccc2nc2ccccc12.
What is the InChIKey of O-(2,2,2-trifluoroethyl) acridine-9-carbothioate?
The InChIKey is UKQUXMZFTAPNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NOS/c17-16(18,19)9-21-15(22)14-10-5-1-3-7-12(10)20-13-8-4-2-6-11(13)14/h1-8H,9H2.
What are the key properties of O-(2,2,2-trifluoroethyl) acridine-9-carbothioate?
O-(2,2,2-trifluoroethyl) acridine-9-carbothioate has a molecular weight of 321.32 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2,2-trifluoroethyl) acridine-9-carbothioate is sourced from PubChem (CID 18006795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).