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

C76H53F3O4S4+4 — CID 158278401

IUPAC10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H12F3OS.C19H15OS.C19H13OS.C18H13OS/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;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-12H;2-13H,1H3;1-13H;1-13H/q4*+1
InChIKeyGJXCDAOVHVBMGV-UHFFFAOYSA-N
MW1215.52 g/mol
LogP21.29
Rot. Bonds4

About 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

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 (PubChem CID 158278401) has the molecular formula C76H53F3O4S4+4 and a molecular weight of 1215.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
PubChem CID158278401
Molecular FormulaC76H53F3O4S4+4
Molecular Weight1215.52 g/mol
Exact Mass1214.28
IUPAC Name10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H12F3OS.C19H15OS.C19H13OS.C18H13OS/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;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-12H;2-13H,1H3;1-13H;1-13H/q4*+1
InChIKeyGJXCDAOVHVBMGV-UHFFFAOYSA-N
XLogP21.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.52
LogP ≤ 521.29
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 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 with MolForge

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Related Compounds

1-Fluoro-4-[2-[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one
CID 68021695
1-(3-Fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 144689554
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
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
1-(2-Fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158498674
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
1-(2-Methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 159161110
1-(2-Methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
CID 159259424
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
1-(2,3-Dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)
CID 159924773
Bis(3-methylphenyl)methanone;bis(4-methylphenyl)methanone;1-[difluoro-(3-methylphenyl)methyl]-3-methylbenzene;1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene;1-methyl-3-(3-methylphenoxy)benzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1-methyl-3-[(4-methylphenyl)methyl]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfanylbenzene;1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;(3-methylphenyl)-(4-methylphenyl)methanone
CID 160239847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is GJXCDAOVHVBMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3OS.C19H15OS.C19H13OS.C18H13OS/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;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-12H;2-13H,1H3;1-13H;1-13H/q4*+1.
What are the key properties of 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?
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 has a molecular weight of 1215.52 g/mol, XLogP of 21.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158278401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).