10-(4-methylphenyl)phenoxathiin-10-ium

C19H15OS+ — CID 59713131

IUPAC10-(4-methylphenyl)phenoxathiin-10-ium
SMILESCc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H15OS/c1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21/h2-13H,1H3/q+1
InChIKeyLYLACXPYLDVQLC-UHFFFAOYSA-N
MW291.40 g/mol
LogP5.20
Rot. Bonds1

About 10-(4-methylphenyl)phenoxathiin-10-ium

10-(4-methylphenyl)phenoxathiin-10-ium (PubChem CID 59713131) has the molecular formula C19H15OS+ and a molecular weight of 291.40 g/mol. Its IUPAC name is 10-(4-methylphenyl)phenoxathiin-10-ium.

Molecular Properties

Compound Name10-(4-methylphenyl)phenoxathiin-10-ium
PubChem CID59713131
Molecular FormulaC19H15OS+
Molecular Weight291.40 g/mol
Exact Mass291.08
IUPAC Name10-(4-methylphenyl)phenoxathiin-10-ium
SMILESCc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H15OS/c1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21/h2-13H,1H3/q+1
InChIKeyLYLACXPYLDVQLC-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)phenoxathiin-10-ium?
The IUPAC name of 10-(4-methylphenyl)phenoxathiin-10-ium (CID 59713131) is 10-(4-methylphenyl)phenoxathiin-10-ium.
What is the SMILES notation for 10-(4-methylphenyl)phenoxathiin-10-ium?
The canonical SMILES for 10-(4-methylphenyl)phenoxathiin-10-ium is Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 10-(4-methylphenyl)phenoxathiin-10-ium?
The InChIKey is LYLACXPYLDVQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15OS/c1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21/h2-13H,1H3/q+1.
What are the key properties of 10-(4-methylphenyl)phenoxathiin-10-ium?
10-(4-methylphenyl)phenoxathiin-10-ium has a molecular weight of 291.40 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)phenoxathiin-10-ium is sourced from PubChem (CID 59713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).