1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione

C22H16O2S — CID 54202372

IUPAC1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1ccc(Sc2ccc(C)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16O2S/c1-13-7-10-15(11-8-13)25-18-12-9-14(2)19-20(18)22(24)17-6-4-3-5-16(17)21(19)23/h3-12H,1-2H3
InChIKeyPQDTUYPWGVZOGT-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.23
Rot. Bonds2

About 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione

1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 54202372) has the molecular formula C22H16O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
PubChem CID54202372
Molecular FormulaC22H16O2S
Molecular Weight344.44 g/mol
Exact Mass344.09
IUPAC Name1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1ccc(Sc2ccc(C)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16O2S/c1-13-7-10-15(11-8-13)25-18-12-9-14(2)19-20(18)22(24)17-6-4-3-5-16(17)21(19)23/h3-12H,1-2H3
InChIKeyPQDTUYPWGVZOGT-UHFFFAOYSA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
CID 155568888
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione
CID 70349400
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335
N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
CID 23400792
2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 90068738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione (CID 54202372) is 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione is Cc1ccc(Sc2ccc(C)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is PQDTUYPWGVZOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S/c1-13-7-10-15(11-8-13)25-18-12-9-14(2)19-20(18)22(24)17-6-4-3-5-16(17)21(19)23/h3-12H,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione?
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 344.44 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 54202372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).