[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

C119H107FN2O6S6+6 — CID 162063445

IUPAC[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
SMILESCC(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1c2ccccc2[S+](c2ccccc2)c2ccccc21.COCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C23H25O3S.C22H21O3S.C19H16NS.C19H17S.C18H14FS.C18H14NS/c1-24-16-17-25-18-19-26-20-12-14-23(15-13-20)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-18(23)24-16-17-25-19-12-14-22(15-13-19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-20-16-11-5-7-13-18(16)21(15-9-3-2-4-10-15)19-14-8-6-12-17(19)20;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h2-15H,16-19H2,1H3;2-15H,16-17H2,1H3;2-14H,1H3;2-15H,1H3;1-14H;1-13,19H/q6*+1
InChIKeyZADJSYIIMIRLPY-UHFFFAOYSA-N
MW1872.57 g/mol
LogP29.26
Rot. Bonds25

About [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

[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 (PubChem CID 162063445) has the molecular formula C119H107FN2O6S6+6 and a molecular weight of 1872.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162063445
Molecular FormulaC119H107FN2O6S6+6
Molecular Weight1872.57 g/mol
Exact Mass1870.64
IUPAC Name[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
SMILESCC(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1c2ccccc2[S+](c2ccccc2)c2ccccc21.COCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C23H25O3S.C22H21O3S.C19H16NS.C19H17S.C18H14FS.C18H14NS/c1-24-16-17-25-18-19-26-20-12-14-23(15-13-20)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-18(23)24-16-17-25-19-12-14-22(15-13-19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-20-16-11-5-7-13-18(16)21(15-9-3-2-4-10-15)19-14-8-6-12-17(19)20;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h2-15H,16-19H2,1H3;2-15H,16-17H2,1H3;2-14H,1H3;2-15H,1H3;1-14H;1-13,19H/q6*+1
InChIKeyZADJSYIIMIRLPY-UHFFFAOYSA-N
XLogP29.26
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001872.57
LogP ≤ 529.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(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 with MolForge

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Related Compounds

[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
N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869912
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
[4-[2-[10-methyl-5-[4-(2,3,6-triiodobenzoyl)oxyphenyl]phenothiazin-5-ium-2-yl]-10H-phenothiazin-5-ium-5-yl]phenyl] 2,3,6-triiodobenzoate
CID 166851237
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-(4-fluorophenoxy)ethyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885455
2-(4-fluorophenoxy)ethyl (E)-2-acetamido-3-phenylprop-2-enoate
CID 2537158
bis(4-fluorophenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclopentyloxyphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 159765860
2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 158500629
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1c2ccccc2[S+](c2ccccc2)c2ccccc21.COCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.
What is the InChIKey of [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?
The InChIKey is ZADJSYIIMIRLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O3S.C22H21O3S.C19H16NS.C19H17S.C18H14FS.C18H14NS/c1-24-16-17-25-18-19-26-20-12-14-23(15-13-20)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-18(23)24-16-17-25-19-12-14-22(15-13-19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-20-16-11-5-7-13-18(16)21(15-9-3-2-4-10-15)19-14-8-6-12-17(19)20;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h2-15H,16-19H2,1H3;2-15H,16-17H2,1H3;2-14H,1H3;2-15H,1H3;1-14H;1-13,19H/q6*+1.
What are the key properties of [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?
[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 has a molecular weight of 1872.57 g/mol, XLogP of 29.26, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162063445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).