1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C106H115F3O2S6+6 — CID 158055082

IUPAC1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C26H29OS.C20H12F3OS.C18H19S.C15H23S.C14H11S.C11H15S.C2H6/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(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;1-18(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;1-2-7-13(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/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;1-11H;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q6*+1;
InChIKeyFJYILMZFWDHUFK-UHFFFAOYSA-N
MW1670.48 g/mol
LogP32.89
Rot. Bonds12

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 158055082) has the molecular formula C106H115F3O2S6+6 and a molecular weight of 1670.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
PubChem CID158055082
Molecular FormulaC106H115F3O2S6+6
Molecular Weight1670.48 g/mol
Exact Mass1668.71
IUPAC Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C26H29OS.C20H12F3OS.C18H19S.C15H23S.C14H11S.C11H15S.C2H6/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(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;1-18(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;1-2-7-13(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/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;1-11H;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q6*+1;
InChIKeyFJYILMZFWDHUFK-UHFFFAOYSA-N
XLogP32.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001670.48
LogP ≤ 532.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one with MolForge

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Related Compounds

4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158645461
4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium
CID 158021344
bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenylthioxanthen-10-ium-9-one;tributylsulfanium;trimethylsulfanium
CID 163815075
5-[4-[2-(2-adamantyloxy)ethyl]-3,5-dimethylphenyl]dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 160633901
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
CID 59427031
2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one
CID 140660906
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
(3-cyanophenyl)-diphenylsulfanium;(4-cyanophenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;dimethyl(phenyl)sulfanium;diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;methyl(diphenyl)sulfanium;1-naphthalen-1-ylthian-1-ium;1-naphthalen-1-ylthiolan-1-ium;(4-nitrophenyl)-diphenylsulfanium;1-phenyl-1-benzothiophen-1-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;1-phenylthian-1-ium;1-phenylthiolan-1-ium;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 159459503
5-(4-tert-butylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;3-methyl-5-(trifluoromethyl)phenol;tris(5-phenyldibenzothiophen-5-ium);tris(2,3,4,6-tetrafluoro-5-methylphenol);2,3,6-trifluoro-5-methylphenol
CID 158065440

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;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-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;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 158055082) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-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;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-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;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is CC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2CCCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The InChIKey is FJYILMZFWDHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29OS.C20H12F3OS.C18H19S.C15H23S.C14H11S.C11H15S.C2H6/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)28;21-20(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;1-18(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;1-2-7-13(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/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;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;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 1670.48 g/mol, XLogP of 32.89, 12 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;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 158055082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).