9-methylsulfanylacridine;2,2,2-trifluoroacetic acid

C16H12F3NO2S — CID 71410508

IUPAC9-methylsulfanylacridine;2,2,2-trifluoroacetic acid
SMILESCSc1c2ccccc2nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11NS.C2HF3O2/c1-16-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;3-2(4,5)1(6)7/h2-9H,1H3;(H,6,7)
InChIKeyIMORVRFWJZJPSV-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.74
Rot. Bonds1

About 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid

9-methylsulfanylacridine;2,2,2-trifluoroacetic acid (PubChem CID 71410508) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methylsulfanylacridine;2,2,2-trifluoroacetic acid
PubChem CID71410508
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name9-methylsulfanylacridine;2,2,2-trifluoroacetic acid
SMILESCSc1c2ccccc2nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11NS.C2HF3O2/c1-16-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;3-2(4,5)1(6)7/h2-9H,1H3;(H,6,7)
InChIKeyIMORVRFWJZJPSV-UHFFFAOYSA-N
XLogP4.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrahydroacridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345703
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N-phenazin-1-ylphenazin-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 172777614
1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone
CID 139234339
2-methylsulfanylquinoline-4-carboxylic acid
CID 15179620
methanol;toluene;2,2,2-trifluoroacetic acid
CID 175547904
4-methylsulfanylquinoline-2-carboxylic acid
CID 63377616
quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 174627542
phenol;tris(2,2,2-trifluoroacetic acid)
CID 174054747
4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
CID 172864968
N-acetyl-N-acridin-9-ylacetamide
CID 138324602
quinoline-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69438515

Frequently Asked Questions

What is the IUPAC name of 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid (CID 71410508) is 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid is CSc1c2ccccc2nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid?
The InChIKey is IMORVRFWJZJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS.C2HF3O2/c1-16-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;3-2(4,5)1(6)7/h2-9H,1H3;(H,6,7).
What are the key properties of 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid?
9-methylsulfanylacridine;2,2,2-trifluoroacetic acid has a molecular weight of 339.34 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfanylacridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71410508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).