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

C17H12O2S — CID 15032092

IUPAC2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H12O2S/c1-11-6-8-12(9-7-11)20-16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChIKeyIHRGUZGBIGODSC-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.05
Rot. Bonds2

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

2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 15032092) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID15032092
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H12O2S/c1-11-6-8-12(9-7-11)20-16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChIKeyIHRGUZGBIGODSC-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (CID 15032092) is 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is Cc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is IHRGUZGBIGODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c1-11-6-8-12(9-7-11)20-16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 280.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 15032092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).