ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium

C85H82F7OS5+5 — CID 160556463

About ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium

ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium (PubChem CID 160556463) has the molecular formula C85H82F7OS5+5 and a molecular weight of 1412.91 g/mol. Its IUPAC name is ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium.

Molecular Properties

• Compound Name: ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium
• PubChem CID: 160556463
• Molecular Formula: C85H82F7OS5+5
• Molecular Weight: 1412.91 g/mol
• Exact Mass: 1411.48
• IUPAC Name: ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium
• SMILES: CC.COc1c(C)cc([S+]2CCCCC2)cc1C.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(F)(F)F.FC(F)(F)Cc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.c1ccc([S+]2CCCCC2)cc1
• InChI: InChI=1S/2C20H14F3S.C18H12FS.C14H21OS.C11H15S.C2H6/c1-13-10-11-14(12-17(13)20(21,22)23)24-18-8-4-2-6-15(18)16-7-3-5-9-19(16)24;21-20(22,23)13-14-6-5-7-15(12-14)24-18-10-3-1-8-16(18)17-9-2-4-11-19(17)24;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h2-12H,1H3;1-12H,13H2;1-12H;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1
• InChIKey: QYTCNEZZHJHNEV-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1412.91
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium?

The IUPAC name of ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium (CID 160556463) is ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium.

What is the SMILES notation for ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium?

The canonical SMILES for ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium is CC.COc1c(C)cc([S+]2CCCCC2)cc1C.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(F)(F)F.FC(F)(F)Cc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.c1ccc([S+]2CCCCC2)cc1.

What is the InChIKey of ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium?

The InChIKey is QYTCNEZZHJHNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14F3S.C18H12FS.C14H21OS.C11H15S.C2H6/c1-13-10-11-14(12-17(13)20(21,22)23)24-18-8-4-2-6-15(18)16-7-3-5-9-19(16)24;21-20(22,23)13-14-6-5-7-15(12-14)24-18-10-3-1-8-16(18)17-9-2-4-11-19(17)24;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h2-12H,1H3;1-12H,13H2;1-12H;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1;.

What are the key properties of ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium?

ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium has a molecular weight of 1412.91 g/mol, XLogP of 27.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 160556463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).