5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one

C67H57O4S6+5 — CID 158904245

IUPAC5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one
SMILESC[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[s+]1c2ccccc2c(=O)c2ccccc21.C[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C14H11OS.C14H13S.C13H11O2S2.C13H11OS.C13H11S/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-16-10-6-2-4-8-12(10)17(14,15)13-9-5-3-7-11(13)16;1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9H,1H3;2-9H,10H2,1H3;2-9H,1H3;2-9H,1H3;2-9H,1H3/q5*+1
InChIKeyJFVMUJXXZGKVGA-UHFFFAOYSA-N
MW1118.59 g/mol
LogP17.13
Rot. Bonds

About 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one

5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one (PubChem CID 158904245) has the molecular formula C67H57O4S6+5 and a molecular weight of 1118.59 g/mol. Its IUPAC name is 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one.

Molecular Properties

Compound Name5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one
PubChem CID158904245
Molecular FormulaC67H57O4S6+5
Molecular Weight1118.59 g/mol
Exact Mass1117.26
IUPAC Name5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one
SMILESC[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[s+]1c2ccccc2c(=O)c2ccccc21.C[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C14H11OS.C14H13S.C13H11O2S2.C13H11OS.C13H11S/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-16-10-6-2-4-8-12(10)17(14,15)13-9-5-3-7-11(13)16;1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9H,1H3;2-9H,10H2,1H3;2-9H,1H3;2-9H,1H3;2-9H,1H3/q5*+1
InChIKeyJFVMUJXXZGKVGA-UHFFFAOYSA-N
XLogP17.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.59
LogP ≤ 517.13
H-Bond Donors ≤ 50
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 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one with MolForge

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Related Compounds

10-(4-Methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158278401
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158318423
10-(4-Methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158885337
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158994319
Tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159192833
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 159614609
10-(4-Methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161308687
2,8-Difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium;3,7-difluoro-10-(trifluoromethyl)thianthren-10-ium 5,5-dioxide;3,7-difluoro-10-(trifluoromethyl)thianthren-10-ium 5-oxide
CID 167536420
Bis(10,10-dioxophenoxathiin-1-yl)methanone
CID 57273818
1-(8-Acetyl-10,10-dioxophenoxathiin-2-yl)ethanone;1-(8-acetylphenoxathiin-2-yl)ethanone
CID 70608610
10-(4-Methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 157084633
diphenyl-(4-propoxyphenyl)sulfanium;(4-ethoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157186751

Frequently Asked Questions

What is the IUPAC name of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one?
The IUPAC name of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one (CID 158904245) is 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one.
What is the SMILES notation for 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one?
The canonical SMILES for 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one is C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[s+]1c2ccccc2c(=O)c2ccccc21.C[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one?
The InChIKey is JFVMUJXXZGKVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11OS.C14H13S.C13H11O2S2.C13H11OS.C13H11S/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-16-10-6-2-4-8-12(10)17(14,15)13-9-5-3-7-11(13)16;1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9H,1H3;2-9H,10H2,1H3;2-9H,1H3;2-9H,1H3;2-9H,1H3/q5*+1.
What are the key properties of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one?
5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one has a molecular weight of 1118.59 g/mol, XLogP of 17.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methyl-9H-thioxanthen-10-ium;10-methylthioxanthen-10-ium-9-one is sourced from PubChem (CID 158904245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).