(4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium

C111H110O3S8+8 — CID 158241271

About (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium

(4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium (PubChem CID 158241271) has the molecular formula C111H110O3S8+8 and a molecular weight of 1748.63 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium
• PubChem CID: 158241271
• Molecular Formula: C111H110O3S8+8
• Molecular Weight: 1748.63 g/mol
• Exact Mass: 1746.62
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[S+]1CCCC1.C[S+]1CCCC1=O.C[S+]1CCCCC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C22H23S.C19H15S.C18H13OS.C18H13S.C18H15S.C6H11OS.C5H9OS.C5H11S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-5-3-2-4-6(8)7;1-7-4-2-3-5(7)6;1-6-4-2-3-5-6/h4-17H,1-3H3;1-13H,14H2;1-13H;1-13H;1-15H;2-5H2,1H3;2-4H2,1H3;2-5H2,1H3/q8*+1
• InChIKey: GFOKEYJQMNYSKO-UHFFFAOYSA-N
• XLogP: 28.69
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1748.63
LogP ≤ 5	28.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium (CID 158241271) is (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium.

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[S+]1CCCC1.C[S+]1CCCC1=O.C[S+]1CCCCC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium?

The InChIKey is GFOKEYJQMNYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S.C19H15S.C18H13OS.C18H13S.C18H15S.C6H11OS.C5H9OS.C5H11S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-5-3-2-4-6(8)7;1-7-4-2-3-5(7)6;1-6-4-2-3-5-6/h4-17H,1-3H3;1-13H,14H2;1-13H;1-13H;1-15H;2-5H2,1H3;2-4H2,1H3;2-5H2,1H3/q8*+1.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium?

(4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium has a molecular weight of 1748.63 g/mol, XLogP of 28.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium is sourced from PubChem (CID 158241271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).