4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium

C203H207F2N2O16S15+13 — CID 159833567

IUPAC4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.Cc1ccc([S+]2c3ccccc3N(C)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C20H18NS.C19H16NS.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C17H21O3S.C14H14O2S.C14H21O2S.C14H21OS.C13H19OS.C10H12O2S.C10H13OS/c1-15-11-13-16(14-12-15)22-19-9-5-3-7-17(19)21(2)18-8-4-6-10-20(18)22;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;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-14H,1-2H3;2-13,20H,1H3;1-12H;1-12H;1-13H;1-13H;2-7H,8-13H2,1H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;1-4H,5-8H2;1-5H,6-9H2/q7*+1;;3*+1;;+1/p+2
InChIKeyNNTKXOHLJAIXES-UHFFFAOYSA-P
MW3449.89 g/mol
LogP46.41
Rot. Bonds18

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium (PubChem CID 159833567) has the molecular formula C203H207F2N2O16S15+13 and a molecular weight of 3449.89 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
PubChem CID159833567
Molecular FormulaC203H207F2N2O16S15+13
Molecular Weight3449.89 g/mol
Exact Mass3446.12
IUPAC Name4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.Cc1ccc([S+]2c3ccccc3N(C)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C20H18NS.C19H16NS.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C17H21O3S.C14H14O2S.C14H21O2S.C14H21OS.C13H19OS.C10H12O2S.C10H13OS/c1-15-11-13-16(14-12-15)22-19-9-5-3-7-17(19)21(2)18-8-4-6-10-20(18)22;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;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-14H,1-2H3;2-13,20H,1H3;1-12H;1-12H;1-13H;1-13H;2-7H,8-13H2,1H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;1-4H,5-8H2;1-5H,6-9H2/q7*+1;;3*+1;;+1/p+2
InChIKeyNNTKXOHLJAIXES-UHFFFAOYSA-P
XLogP46.41
TPSA208.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003449.89
LogP ≤ 546.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium with MolForge

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Launch Full Analysis

Related Compounds

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
CID 160703461
5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide
CID 158674066
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 163578457
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 158930121
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
[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium
CID 162063445
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-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
CID 158778751
[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;dimethyl(phenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;methyl(diphenyl)sulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;1-naphthalen-1-ylthian-1-ium;1-naphthalen-1-ylthiolan-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium;1-phenylthiolan-1-ium
CID 161001534
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 158842367
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide
CID 58711380
5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157283911

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?
The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium (CID 159833567) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?
The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium is CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.Cc1ccc([S+]2c3ccccc3N(C)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?
The InChIKey is NNTKXOHLJAIXES-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H18NS.C19H16NS.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C17H21O3S.C14H14O2S.C14H21O2S.C14H21OS.C13H19OS.C10H12O2S.C10H13OS/c1-15-11-13-16(14-12-15)22-19-9-5-3-7-17(19)21(2)18-8-4-6-10-20(18)22;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;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h3-14H,1-2H3;2-13,20H,1H3;1-12H;1-12H;1-13H;1-13H;2-7H,8-13H2,1H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;1-4H,5-8H2;1-5H,6-9H2/q7*+1;;3*+1;;+1/p+2.
What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium has a molecular weight of 3449.89 g/mol, XLogP of 46.41, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium is sourced from PubChem (CID 159833567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).