10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one

C93H69O5S6+5 — CID 157084633

About 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one

10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one (PubChem CID 157084633) has the molecular formula C93H69O5S6+5 and a molecular weight of 1458.97 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one.

Molecular Properties

• Compound Name: 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
• PubChem CID: 157084633
• Molecular Formula: C93H69O5S6+5
• Molecular Weight: 1458.97 g/mol
• Exact Mass: 1457.34
• IUPAC Name: 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
• SMILES: COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
• InChI: InChI=1S/C19H15O2S.C19H15OS.C19H13OS.C18H13OS.C18H13S2/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h2-13H,1H3;2-13H,1H3;1-13H;2*1-13H/q5*+1
• InChIKey: ADYIZHRQRDGWQZ-UHFFFAOYSA-N
• XLogP: 25.32
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.97
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one?

The IUPAC name of 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one (CID 157084633) is 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one.

What is the SMILES notation for 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one?

The canonical SMILES for 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one is COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.

What is the InChIKey of 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one?

The InChIKey is ADYIZHRQRDGWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15O2S.C19H15OS.C19H13OS.C18H13OS.C18H13S2/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h2-13H,1H3;2-13H,1H3;1-13H;2*1-13H/q5*+1.

What are the key properties of 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one?

10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one has a molecular weight of 1458.97 g/mol, XLogP of 25.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one is sourced from PubChem (CID 157084633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).