2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

C18H14O2S — CID 502620

IUPAC2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCC1=C(Sc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O2S/c1-11-7-9-13(10-8-11)21-18-12(2)16(19)14-5-3-4-6-15(14)17(18)20/h3-10H,1-2H3
InChIKeyTWEXUEGXXNVYFZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.44
Rot. Bonds2

About 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 502620) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID502620
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCC1=C(Sc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O2S/c1-11-7-9-13(10-8-11)21-18-12(2)16(19)14-5-3-4-6-15(14)17(18)20/h3-10H,1-2H3
InChIKeyTWEXUEGXXNVYFZ-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (CID 502620) is 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is CC1=C(Sc2ccc(C)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is TWEXUEGXXNVYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-11-7-9-13(10-8-11)21-18-12(2)16(19)14-5-3-4-6-15(14)17(18)20/h3-10H,1-2H3.
What are the key properties of 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 294.38 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 502620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).