9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione

C21H15NO2S — CID 10641257

IUPAC9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione
SMILESCc1ccc(SC2=CC(=O)c3nc4ccccc4c(C)c3C2=O)cc1
InChIInChI=1S/C21H15NO2S/c1-12-7-9-14(10-8-12)25-18-11-17(23)20-19(21(18)24)13(2)15-5-3-4-6-16(15)22-20/h3-11H,1-2H3
InChIKeyOVGRJCJGGGVYBC-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.91
Rot. Bonds2

About 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione

9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione (PubChem CID 10641257) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione.

Molecular Properties

Compound Name9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione
PubChem CID10641257
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione
SMILESCc1ccc(SC2=CC(=O)c3nc4ccccc4c(C)c3C2=O)cc1
InChIInChI=1S/C21H15NO2S/c1-12-7-9-14(10-8-12)25-18-11-17(23)20-19(21(18)24)13(2)15-5-3-4-6-16(15)22-20/h3-11H,1-2H3
InChIKeyOVGRJCJGGGVYBC-UHFFFAOYSA-N
XLogP4.91
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione?
The IUPAC name of 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione (CID 10641257) is 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione.
What is the SMILES notation for 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione?
The canonical SMILES for 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione is Cc1ccc(SC2=CC(=O)c3nc4ccccc4c(C)c3C2=O)cc1.
What is the InChIKey of 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione?
The InChIKey is OVGRJCJGGGVYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-12-7-9-14(10-8-12)25-18-11-17(23)20-19(21(18)24)13(2)15-5-3-4-6-16(15)22-20/h3-11H,1-2H3.
What are the key properties of 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione?
9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione has a molecular weight of 345.42 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(4-methylphenyl)sulfanylacridine-1,4-dione is sourced from PubChem (CID 10641257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).