6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one

C20H20F3NOS — CID 134422508

IUPAC6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one
SMILESCSCc1ccc2c(=O)c3cc(C(C)C)ccc3n(CC(F)(F)F)c2c1
InChIInChI=1S/C20H20F3NOS/c1-12(2)14-5-7-17-16(9-14)19(25)15-6-4-13(10-26-3)8-18(15)24(17)11-20(21,22)23/h4-9,12H,10-11H2,1-3H3
InChIKeyCSZOHFQSZOGVOX-UHFFFAOYSA-N
MW379.45 g/mol
LogP5.70
Rot. Bonds4

About 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one

6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one (PubChem CID 134422508) has the molecular formula C20H20F3NOS and a molecular weight of 379.45 g/mol. Its IUPAC name is 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one.

Molecular Properties

Compound Name6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one
PubChem CID134422508
Molecular FormulaC20H20F3NOS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one
SMILESCSCc1ccc2c(=O)c3cc(C(C)C)ccc3n(CC(F)(F)F)c2c1
InChIInChI=1S/C20H20F3NOS/c1-12(2)14-5-7-17-16(9-14)19(25)15-6-4-13(10-26-3)8-18(15)24(17)11-20(21,22)23/h4-9,12H,10-11H2,1-3H3
InChIKeyCSZOHFQSZOGVOX-UHFFFAOYSA-N
XLogP5.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one?
The IUPAC name of 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one (CID 134422508) is 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one.
What is the SMILES notation for 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one?
The canonical SMILES for 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one is CSCc1ccc2c(=O)c3cc(C(C)C)ccc3n(CC(F)(F)F)c2c1.
What is the InChIKey of 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one?
The InChIKey is CSZOHFQSZOGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS/c1-12(2)14-5-7-17-16(9-14)19(25)15-6-4-13(10-26-3)8-18(15)24(17)11-20(21,22)23/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one?
6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one has a molecular weight of 379.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfanylmethyl)-2-propan-2-yl-10-(2,2,2-trifluoroethyl)acridin-9-one is sourced from PubChem (CID 134422508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).