5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium

C33H27O2S2+ — CID 153448796

IUPAC5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium
SMILESCOC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C33H27O2S2/c1-34-33(35-2,24-16-20-27(21-17-24)36-26-10-4-3-5-11-26)25-18-22-28(23-19-25)37-31-14-8-6-12-29(31)30-13-7-9-15-32(30)37/h3-23H,1-2H3/q+1
InChIKeyLDKABYFZBXNLHZ-UHFFFAOYSA-N
MW519.71 g/mol
LogP9.38
Rot. Bonds7

About 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium

5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium (PubChem CID 153448796) has the molecular formula C33H27O2S2+ and a molecular weight of 519.71 g/mol. Its IUPAC name is 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium
PubChem CID153448796
Molecular FormulaC33H27O2S2+
Molecular Weight519.71 g/mol
Exact Mass519.14
IUPAC Name5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium
SMILESCOC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C33H27O2S2/c1-34-33(35-2,24-16-20-27(21-17-24)36-26-10-4-3-5-11-26)25-18-22-28(23-19-25)37-31-14-8-6-12-29(31)30-13-7-9-15-32(30)37/h3-23H,1-2H3/q+1
InChIKeyLDKABYFZBXNLHZ-UHFFFAOYSA-N
XLogP9.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[Dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760383
5-[4-[Dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 175782239
[4-[Dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 175782293
1-[(Z)-2-methoxy-1,2-diphenylethenyl]-2-phenylsulfanylbenzene
CID 11090522
9-(4-Methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 73066023
1-[Methoxy(diphenyl)methyl]-4-phenylsulfanylbenzene
CID 21049784
1-[Methoxy-phenyl-(4-phenylsulfanylphenyl)methyl]-4-phenylsulfanylbenzene
CID 21049785
5-[4-(Methoxymethyl)phenyl]dibenzothiophen-5-ium
CID 58711349
Ethane;1-[methoxy(diphenyl)methyl]-4-phenylsulfanylbenzene
CID 90933385
9,9-Dimethoxy-2-phenylthioxanthene
CID 126606620
Dibenzyl dibenzothiophene-5,5-dicarboxylate
CID 134186146
(4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate
CID 140655039

Frequently Asked Questions

What is the IUPAC name of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium (CID 153448796) is 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium is COC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium?
The InChIKey is LDKABYFZBXNLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27O2S2/c1-34-33(35-2,24-16-20-27(21-17-24)36-26-10-4-3-5-11-26)25-18-22-28(23-19-25)37-31-14-8-6-12-29(31)30-13-7-9-15-32(30)37/h3-23H,1-2H3/q+1.
What are the key properties of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium?
5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium has a molecular weight of 519.71 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 153448796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).