5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium

C96H103O5S12+9 — CID 159693809

IUPAC5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
SMILESC[S+]1CCC(=O)CC1.C[S+]1CCCC1.C[S+]1CCCCC1.C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2Sc2ccccc21.C[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C14H13S.C13H11O2S2.C13H11OS2.C13H11OS.C13H11S2.C13H11S.C6H11OS.C6H13S.C5H11S/c1-15-13-8-4-2-6-11(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;1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15;2*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;1-8-4-2-6(7)3-5-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-9H,10H2,1H3;2-9H,1H3;2-9H,1H3;2*2-9H,1H3;2-9H,1H3;2-5H2,1H3;2-6H2,1H3;2-5H2,1H3/q9*+1
InChIKeyMWSZPJVCWCGUTB-UHFFFAOYSA-N
MW1721.68 g/mol
LogP23.19
Rot. Bonds

About 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium

5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium (PubChem CID 159693809) has the molecular formula C96H103O5S12+9 and a molecular weight of 1721.68 g/mol. Its IUPAC name is 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium.

Molecular Properties

Compound Name5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
PubChem CID159693809
Molecular FormulaC96H103O5S12+9
Molecular Weight1721.68 g/mol
Exact Mass1719.44
IUPAC Name5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
SMILESC[S+]1CCC(=O)CC1.C[S+]1CCCC1.C[S+]1CCCCC1.C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2Sc2ccccc21.C[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C14H13S.C13H11O2S2.C13H11OS2.C13H11OS.C13H11S2.C13H11S.C6H11OS.C6H13S.C5H11S/c1-15-13-8-4-2-6-11(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;1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15;2*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;1-8-4-2-6(7)3-5-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-9H,10H2,1H3;2-9H,1H3;2-9H,1H3;2*2-9H,1H3;2-9H,1H3;2-5H2,1H3;2-6H2,1H3;2-5H2,1H3/q9*+1
InChIKeyMWSZPJVCWCGUTB-UHFFFAOYSA-N
XLogP23.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001721.68
LogP ≤ 523.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium with MolForge

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Related Compounds

2,8-Difluoro-5-phenyldibenzothiophen-5-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;10-(4-fluorophenyl)thianthren-10-ium 5-oxide;[4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
CID 165103346
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
CID 167606366
CID 167606366
CID 167639107
CID 167639107
3,7-Difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;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
CID 167711448
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157209389
(4-Dibenzothiophen-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-methylbutanoate;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,2-dimethylbutanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-methylbutanoate;[4-[[3-(2-methylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-phenoxathiin-10-ium-10-ylphenyl) 2,2-dimethylbutanoate;(4-phenoxathiin-10-ium-10-ylphenyl) 2-methylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 157680108
(4-Hexylphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;10-(4-methylphenyl)phenoxathiin-10-ium;5-(4-methylphenyl)thianthren-5-ium;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;(4-octylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide
CID 157750234
5-(4-Methylphenyl)dibenzothiophen-5-ium;10-(4-methylphenyl)phenoxathiin-10-ium;5-(4-methylphenyl)thianthren-5-ium;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide
CID 157755411
4-Ethenylbenzenesulfonate;bis(4-ethenyl-2,3,5,6-tetrafluorobenzenesulfonate);bis(4-(2-methylprop-2-enoyloxy)benzenesulfonate);bis(5-phenyldibenzothiophen-5-ium);tris(10-phenylphenoxathiin-10-ium)
CID 157939328
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158022280
(4-tert-butylphenyl)-diphenylsulfanium;1-methylthian-1-ium-2-one;1-methylthiolan-1-ium;1-methylthiolan-1-ium-2-one;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium;triphenylsulfanium
CID 158241271

Frequently Asked Questions

What is the IUPAC name of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
The IUPAC name of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium (CID 159693809) is 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium.
What is the SMILES notation for 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
The canonical SMILES for 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium is C[S+]1CCC(=O)CC1.C[S+]1CCCC1.C[S+]1CCCCC1.C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2Sc2ccccc21.C[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
The InChIKey is MWSZPJVCWCGUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13S.C13H11O2S2.C13H11OS2.C13H11OS.C13H11S2.C13H11S.C6H11OS.C6H13S.C5H11S/c1-15-13-8-4-2-6-11(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;1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15;2*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;1-8-4-2-6(7)3-5-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-9H,10H2,1H3;2-9H,1H3;2-9H,1H3;2*2-9H,1H3;2-9H,1H3;2-5H2,1H3;2-6H2,1H3;2-5H2,1H3/q9*+1.
What are the key properties of 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium has a molecular weight of 1721.68 g/mol, XLogP of 23.19, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldibenzothiophen-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;10-methylthianthren-10-ium 5-oxide;1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 159693809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).