5-oxidophenoxathiin-5-ium

C12H8O2S — CID 86648903

IUPAC5-oxidophenoxathiin-5-ium
SMILES[O-][O+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C12H8O2S/c13-14-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H
InChIKeyAFANPEPLDAGFRB-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.75
Rot. Bonds

About 5-oxidophenoxathiin-5-ium

5-oxidophenoxathiin-5-ium (PubChem CID 86648903) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-oxidophenoxathiin-5-ium.

Molecular Properties

Compound Name5-oxidophenoxathiin-5-ium
PubChem CID86648903
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name5-oxidophenoxathiin-5-ium
SMILES[O-][O+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C12H8O2S/c13-14-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H
InChIKeyAFANPEPLDAGFRB-UHFFFAOYSA-N
XLogP2.75
TPSA25.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxidophenoxathiin-5-ium?
The IUPAC name of 5-oxidophenoxathiin-5-ium (CID 86648903) is 5-oxidophenoxathiin-5-ium.
What is the SMILES notation for 5-oxidophenoxathiin-5-ium?
The canonical SMILES for 5-oxidophenoxathiin-5-ium is [O-][O+]1c2ccccc2Sc2ccccc21.
What is the InChIKey of 5-oxidophenoxathiin-5-ium?
The InChIKey is AFANPEPLDAGFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c13-14-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H.
What are the key properties of 5-oxidophenoxathiin-5-ium?
5-oxidophenoxathiin-5-ium has a molecular weight of 216.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxidophenoxathiin-5-ium is sourced from PubChem (CID 86648903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).