5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

C17H12O2S — CID 155568888

IUPAC5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)C=CC3=O)cc1
InChIInChI=1S/C17H12O2S/c1-11-5-7-12(8-6-11)20-16-4-2-3-13-14(18)9-10-15(19)17(13)16/h2-10H,1H3
InChIKeyQZPPRKVITXXTOR-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.08
Rot. Bonds2

About 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 155568888) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID155568888
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)C=CC3=O)cc1
InChIInChI=1S/C17H12O2S/c1-11-5-7-12(8-6-11)20-16-4-2-3-13-14(18)9-10-15(19)17(13)16/h2-10H,1H3
InChIKeyQZPPRKVITXXTOR-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (CID 155568888) is 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is Cc1ccc(Sc2cccc3c2C(=O)C=CC3=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is QZPPRKVITXXTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c1-11-5-7-12(8-6-11)20-16-4-2-3-13-14(18)9-10-15(19)17(13)16/h2-10H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 280.35 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 155568888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).