4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium

C101H103F9O4S6+6 — CID 158876357

IUPAC4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
SMILESCCCC[S+](CCCC)CCCC.COC1=C(C)CC([S+](c2ccccc2)C(F)(F)F)C=C1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H12F3OS.C20H16OS.C20H18OS.C16H18F3OS.C13H10F3S.C12H27S/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;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-12H;3-12H,1-2H3;3-14H,1-2H3;4-9,14H,10H2,1-3H3;1-10H;4-12H2,1-3H3/q+1;;;3*+1/p+2
InChIKeyJCMDQWQJGRDHJP-UHFFFAOYSA-P
MW1744.31 g/mol
LogP30.34
Rot. Bonds19

About 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium

4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium (PubChem CID 158876357) has the molecular formula C101H103F9O4S6+6 and a molecular weight of 1744.31 g/mol. Its IUPAC name is 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium.

Molecular Properties

Compound Name4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
PubChem CID158876357
Molecular FormulaC101H103F9O4S6+6
Molecular Weight1744.31 g/mol
Exact Mass1742.60
IUPAC Name4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
SMILESCCCC[S+](CCCC)CCCC.COC1=C(C)CC([S+](c2ccccc2)C(F)(F)F)C=C1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H12F3OS.C20H16OS.C20H18OS.C16H18F3OS.C13H10F3S.C12H27S/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;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-12H;3-12H,1-2H3;3-14H,1-2H3;4-9,14H,10H2,1-3H3;1-10H;4-12H2,1-3H3/q+1;;;3*+1/p+2
InChIKeyJCMDQWQJGRDHJP-UHFFFAOYSA-P
XLogP30.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001744.31
LogP ≤ 530.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium with MolForge

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Related Compounds

1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157165917
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157943685
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
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;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158287507
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158644253
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
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 159319915
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-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;trimethylsulfanium
CID 160138149
4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
CID 160194026
(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 160200323
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 160480558
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 160520433

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
The IUPAC name of 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium (CID 158876357) is 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium.
What is the SMILES notation for 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
The canonical SMILES for 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium is CCCC[S+](CCCC)CCCC.COC1=C(C)CC([S+](c2ccccc2)C(F)(F)F)C=C1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
The InChIKey is JCMDQWQJGRDHJP-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H12F3OS.C20H16OS.C20H18OS.C16H18F3OS.C13H10F3S.C12H27S/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;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-12H;3-12H,1-2H3;3-14H,1-2H3;4-9,14H,10H2,1-3H3;1-10H;4-12H2,1-3H3/q+1;;;3*+1/p+2.
What are the key properties of 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium has a molecular weight of 1744.31 g/mol, XLogP of 30.34, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl(trifluoromethyl)sulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium is sourced from PubChem (CID 158876357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).