1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium

C92H108O2S6+6 — CID 167566716

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium (PubChem CID 167566716) has the molecular formula C92H108O2S6+6 and a molecular weight of 1438.28 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
• PubChem CID: 167566716
• Molecular Formula: C92H108O2S6+6
• Molecular Weight: 1438.28 g/mol
• Exact Mass: 1436.66
• IUPAC Name: 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
• SMILES: CC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C18H13OS.C18H19S.C15H23S.C14H21OS.C14H11S.C11H15S.C2H6/c1-2-8-14(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;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;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/h1-13H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1-11H;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q6*+1
• InChIKey: FJOGCEKBEZLGTL-UHFFFAOYSA-N
• XLogP: 26.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.28
LogP ≤ 5	26.83
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?

The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium (CID 167566716) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium.

What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?

The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium is CC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.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;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?

The InChIKey is FJOGCEKBEZLGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.C18H19S.C15H23S.C14H21OS.C14H11S.C11H15S.C2H6/c1-2-8-14(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;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;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/h1-13H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1-11H;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q6*+1;.

What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium has a molecular weight of 1438.28 g/mol, XLogP of 26.83, 7 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;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium is sourced from PubChem (CID 167566716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).