2-ethylsulfinylnaphthalene-1,4-dione

C12H10O3S — CID 71654557

IUPAC2-ethylsulfinylnaphthalene-1,4-dione
SMILESCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O3S/c1-2-16(15)11-7-10(13)8-5-3-4-6-9(8)12(11)14/h3-7H,2H2,1H3
InChIKeyAGBFHKNHQNSNAF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.72
Rot. Bonds2

About 2-ethylsulfinylnaphthalene-1,4-dione

2-ethylsulfinylnaphthalene-1,4-dione (PubChem CID 71654557) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-ethylsulfinylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethylsulfinylnaphthalene-1,4-dione
PubChem CID71654557
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name2-ethylsulfinylnaphthalene-1,4-dione
SMILESCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O3S/c1-2-16(15)11-7-10(13)8-5-3-4-6-9(8)12(11)14/h3-7H,2H2,1H3
InChIKeyAGBFHKNHQNSNAF-UHFFFAOYSA-N
XLogP1.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethylsulfinylnaphthalene-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-ethylsulfinylnaphthalene-1,4-dione?
The IUPAC name of 2-ethylsulfinylnaphthalene-1,4-dione (CID 71654557) is 2-ethylsulfinylnaphthalene-1,4-dione.
What is the SMILES notation for 2-ethylsulfinylnaphthalene-1,4-dione?
The canonical SMILES for 2-ethylsulfinylnaphthalene-1,4-dione is CCS(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-ethylsulfinylnaphthalene-1,4-dione?
The InChIKey is AGBFHKNHQNSNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-2-16(15)11-7-10(13)8-5-3-4-6-9(8)12(11)14/h3-7H,2H2,1H3.
What are the key properties of 2-ethylsulfinylnaphthalene-1,4-dione?
2-ethylsulfinylnaphthalene-1,4-dione has a molecular weight of 234.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinylnaphthalene-1,4-dione is sourced from PubChem (CID 71654557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).