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

C17H12O2S — CID 162667073

IUPAC4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione
SMILESCc1cccc(SC2=CC(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C17H12O2S/c1-11-5-4-6-12(9-11)20-16-10-15(18)17(19)14-8-3-2-7-13(14)16/h2-10H,1H3
InChIKeyLEBUAISQNBERLK-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.89
Rot. Bonds2

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

4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione (PubChem CID 162667073) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione
PubChem CID162667073
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione
SMILESCc1cccc(SC2=CC(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C17H12O2S/c1-11-5-4-6-12(9-11)20-16-10-15(18)17(19)14-8-3-2-7-13(14)16/h2-10H,1H3
InChIKeyLEBUAISQNBERLK-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(3-methylphenyl)sulfanylnaphthalene-1,2-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 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione?
The IUPAC name of 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione (CID 162667073) is 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione.
What is the SMILES notation for 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione?
The canonical SMILES for 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione is Cc1cccc(SC2=CC(=O)C(=O)c3ccccc32)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione?
The InChIKey is LEBUAISQNBERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c1-11-5-4-6-12(9-11)20-16-10-15(18)17(19)14-8-3-2-7-13(14)16/h2-10H,1H3.
What are the key properties of 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione?
4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione has a molecular weight of 280.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanylnaphthalene-1,2-dione is sourced from PubChem (CID 162667073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).