[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium

C171H162FN2O8S9+9 — CID 159178764

IUPAC[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium
SMILESCC(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1c2ccccc2[S+](c2ccccc2)c2ccccc21.COCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C23H25O3S.C22H21O3S.C21H21O2S.C20H19S.C19H16NS.C19H17S.C18H14FS.C18H14NS.C11H15S/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;1-22-16-17-23-18-12-14-21(15-13-18)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;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;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-15H,16-19H2,1H3;2-15H,16-17H2,1H3;2-15H,16-17H2,1H3;3-15H,1-2H3;2-14H,1H3;2-15H,1H3;1-14H;1-13,19H;1,3-4,7-8H,2,5-6,9-10H2/q9*+1
InChIKeyKMPQQESUHSBWHC-UHFFFAOYSA-N
MW2680.78 g/mol
LogP42.32
Rot. Bonds36

About [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium

[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium (PubChem CID 159178764) has the molecular formula C171H162FN2O8S9+9 and a molecular weight of 2680.78 g/mol. Its IUPAC name is [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium.

Molecular Properties

Compound Name[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium
PubChem CID159178764
Molecular FormulaC171H162FN2O8S9+9
Molecular Weight2680.78 g/mol
Exact Mass2677.98
IUPAC Name[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium
SMILESCC(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1c2ccccc2[S+](c2ccccc2)c2ccccc21.COCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C23H25O3S.C22H21O3S.C21H21O2S.C20H19S.C19H16NS.C19H17S.C18H14FS.C18H14NS.C11H15S/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;1-22-16-17-23-18-12-14-21(15-13-18)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;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;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-15H,16-19H2,1H3;2-15H,16-17H2,1H3;2-15H,16-17H2,1H3;3-15H,1-2H3;2-14H,1H3;2-15H,1H3;1-14H;1-13,19H;1,3-4,7-8H,2,5-6,9-10H2/q9*+1
InChIKeyKMPQQESUHSBWHC-UHFFFAOYSA-N
XLogP42.32
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms191
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002680.78
LogP ≤ 542.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium?
The IUPAC name of [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium (CID 159178764) is [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium.
What is the SMILES notation for [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium?
The canonical SMILES for [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium is CC(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1c2ccccc2[S+](c2ccccc2)c2ccccc21.COCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.
What is the InChIKey of [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium?
The InChIKey is KMPQQESUHSBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O3S.C22H21O3S.C21H21O2S.C20H19S.C19H16NS.C19H17S.C18H14FS.C18H14NS.C11H15S/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;1-22-16-17-23-18-12-14-21(15-13-18)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;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;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-15H,16-19H2,1H3;2-15H,16-17H2,1H3;2-15H,16-17H2,1H3;3-15H,1-2H3;2-14H,1H3;2-15H,1H3;1-14H;1-13,19H;1,3-4,7-8H,2,5-6,9-10H2/q9*+1.
What are the key properties of [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium?
[4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium has a molecular weight of 2680.78 g/mol, XLogP of 42.32, 36 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxyethoxy)phenyl]-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium;10-methyl-5-phenylphenothiazin-5-ium;5-phenyl-10H-phenothiazin-5-ium;1-phenylthian-1-ium is sourced from PubChem (CID 159178764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).