1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C83H76F3O2S5+5 — CID 158318423

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 158318423) has the molecular formula C83H76F3O2S5+5 and a molecular weight of 1322.85 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
• PubChem CID: 158318423
• Molecular Formula: C83H76F3O2S5+5
• Molecular Weight: 1322.85 g/mol
• Exact Mass: 1321.44
• IUPAC Name: 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
• SMILES: CC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C20H12F3OS.C18H13OS.C18H19S.C14H11S.C11H15S.C2H6/c21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-12H;1-13H;4-13H,1-3H3;1-11H;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1
• InChIKey: GONWRFCJBHUSHY-UHFFFAOYSA-N
• XLogP: 25.33
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.85
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 158318423) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is CC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The InChIKey is GONWRFCJBHUSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3OS.C18H13OS.C18H19S.C14H11S.C11H15S.C2H6/c21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-12H;1-13H;4-13H,1-3H3;1-11H;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1;.

What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 1322.85 g/mol, XLogP of 25.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 158318423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).