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

C32H30NO3S+ — CID 169017607

IUPAC[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C32H30NO3S/c1-32(2,26-17-15-25(24-33)16-18-26)36-31(34)14-9-23-35-27-19-21-30(22-20-27)37(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,15-22H,9,14,23H2,1-2H3/q+1
InChIKeyMXVDVGXTSHPGDW-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.29
Rot. Bonds10

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

[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium (PubChem CID 169017607) has the molecular formula C32H30NO3S+ and a molecular weight of 508.66 g/mol. Its IUPAC name is [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium
PubChem CID169017607
Molecular FormulaC32H30NO3S+
Molecular Weight508.66 g/mol
Exact Mass508.19
IUPAC Name[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C32H30NO3S/c1-32(2,26-17-15-25(24-33)16-18-26)36-31(34)14-9-23-35-27-19-21-30(22-20-27)37(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,15-22H,9,14,23H2,1-2H3/q+1
InChIKeyMXVDVGXTSHPGDW-UHFFFAOYSA-N
XLogP7.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
CID 153464125
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
CID 60833201
2-(4-cyanophenoxy)-N-(1,1-diphenylethyl)acetamide
CID 56522927
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
CID 25179992

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium (CID 169017607) is [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium is CC(C)(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C#N)cc1.
What is the InChIKey of [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium?
The InChIKey is MXVDVGXTSHPGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30NO3S/c1-32(2,26-17-15-25(24-33)16-18-26)36-31(34)14-9-23-35-27-19-21-30(22-20-27)37(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,15-22H,9,14,23H2,1-2H3/q+1.
What are the key properties of [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium?
[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium has a molecular weight of 508.66 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).