[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C30H26NO3S+ — CID 169017153

IUPAC[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C30H26NO3S/c1-30(2,24-15-13-23(21-31)14-16-24)34-29(32)22-33-25-17-19-28(20-18-25)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20H,22H2,1-2H3/q+1
InChIKeyFQGMYZIQGWUNLE-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.51
Rot. Bonds8

About [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017153) has the molecular formula C30H26NO3S+ and a molecular weight of 480.61 g/mol. Its IUPAC name is [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169017153
Molecular FormulaC30H26NO3S+
Molecular Weight480.61 g/mol
Exact Mass480.16
IUPAC Name[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C30H26NO3S/c1-30(2,24-15-13-23(21-31)14-16-24)34-29(32)22-33-25-17-19-28(20-18-25)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20H,22H2,1-2H3/q+1
InChIKeyFQGMYZIQGWUNLE-UHFFFAOYSA-N
XLogP6.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium
CID 169017607
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
2-(4-cyanophenoxy)-N-(1,1-diphenylethyl)acetamide
CID 56522927
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169017153) is [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C#N)cc1.
What is the InChIKey of [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is FQGMYZIQGWUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO3S/c1-30(2,24-15-13-23(21-31)14-16-24)34-29(32)22-33-25-17-19-28(20-18-25)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20H,22H2,1-2H3/q+1.
What are the key properties of [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 480.61 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).