[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C34H35O3S+ — CID 169017261

IUPAC[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C1Cc2ccccc2C1
InChIInChI=1S/C34H35O3S/c1-24-19-31(38(29-15-7-5-8-16-29)30-17-9-6-10-18-30)20-25(2)33(24)36-23-32(35)37-34(3,4)28-21-26-13-11-12-14-27(26)22-28/h5-20,28H,21-23H2,1-4H3/q+1
InChIKeyYPPUWECRWHEALD-UHFFFAOYSA-N
MW523.72 g/mol
LogP7.51
Rot. Bonds8

About [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 169017261) has the molecular formula C34H35O3S+ and a molecular weight of 523.72 g/mol. Its IUPAC name is [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID169017261
Molecular FormulaC34H35O3S+
Molecular Weight523.72 g/mol
Exact Mass523.23
IUPAC Name[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C1Cc2ccccc2C1
InChIInChI=1S/C34H35O3S/c1-24-19-31(38(29-15-7-5-8-16-29)30-17-9-6-10-18-30)20-25(2)33(24)36-23-32(35)37-34(3,4)28-21-26-13-11-12-14-27(26)22-28/h5-20,28H,21-23H2,1-4H3/q+1
InChIKeyYPPUWECRWHEALD-UHFFFAOYSA-N
XLogP7.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
CID 140622341
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354
[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 153282711
[4-(methoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 164717649

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 169017261) is [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C1Cc2ccccc2C1.
What is the InChIKey of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is YPPUWECRWHEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O3S/c1-24-19-31(38(29-15-7-5-8-16-29)30-17-9-6-10-18-30)20-25(2)33(24)36-23-32(35)37-34(3,4)28-21-26-13-11-12-14-27(26)22-28/h5-20,28H,21-23H2,1-4H3/q+1.
What are the key properties of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 523.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).