naphthalene-1,4-dione;thiopyrylium

C15H11O2S+ — CID 87727819

IUPACnaphthalene-1,4-dione;thiopyrylium
SMILESO=C1C=CC(=O)c2ccccc21.c1cc[s+]cc1
InChIInChI=1S/C10H6O2.C5H5S/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-2-4-6-5-3-1/h1-6H;1-5H/q;+1
InChIKeyXOIIZTSYGKAPQE-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.65
Rot. Bonds

About naphthalene-1,4-dione;thiopyrylium

naphthalene-1,4-dione;thiopyrylium (PubChem CID 87727819) has the molecular formula C15H11O2S+ and a molecular weight of 255.32 g/mol. Its IUPAC name is naphthalene-1,4-dione;thiopyrylium.

Molecular Properties

Compound Namenaphthalene-1,4-dione;thiopyrylium
PubChem CID87727819
Molecular FormulaC15H11O2S+
Molecular Weight255.32 g/mol
Exact Mass255.05
IUPAC Namenaphthalene-1,4-dione;thiopyrylium
SMILESO=C1C=CC(=O)c2ccccc21.c1cc[s+]cc1
InChIInChI=1S/C10H6O2.C5H5S/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-2-4-6-5-3-1/h1-6H;1-5H/q;+1
InChIKeyXOIIZTSYGKAPQE-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4-dione;thiopyrylium?
The IUPAC name of naphthalene-1,4-dione;thiopyrylium (CID 87727819) is naphthalene-1,4-dione;thiopyrylium.
What is the SMILES notation for naphthalene-1,4-dione;thiopyrylium?
The canonical SMILES for naphthalene-1,4-dione;thiopyrylium is O=C1C=CC(=O)c2ccccc21.c1cc[s+]cc1.
What is the InChIKey of naphthalene-1,4-dione;thiopyrylium?
The InChIKey is XOIIZTSYGKAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2.C5H5S/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-2-4-6-5-3-1/h1-6H;1-5H/q;+1.
What are the key properties of naphthalene-1,4-dione;thiopyrylium?
naphthalene-1,4-dione;thiopyrylium has a molecular weight of 255.32 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4-dione;thiopyrylium is sourced from PubChem (CID 87727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).