[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C29H35O3S+ — CID 58481029

IUPAC[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC(CC)(CC)OC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C29H35O3S/c1-6-29(7-2,8-3)32-27(30)21-31-28-22(4)19-26(20-23(28)5)33(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20H,6-8,21H2,1-5H3/q+1
InChIKeyJPFISRUJEWKYNB-UHFFFAOYSA-N
MW463.66 g/mol
LogP7.29
Rot. Bonds10

About [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 58481029) has the molecular formula C29H35O3S+ and a molecular weight of 463.66 g/mol. Its IUPAC name is [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID58481029
Molecular FormulaC29H35O3S+
Molecular Weight463.66 g/mol
Exact Mass463.23
IUPAC Name[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC(CC)(CC)OC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C29H35O3S/c1-6-29(7-2,8-3)32-27(30)21-31-28-22(4)19-26(20-23(28)5)33(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20H,6-8,21H2,1-5H3/q+1
InChIKeyJPFISRUJEWKYNB-UHFFFAOYSA-N
XLogP7.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 57.29
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-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878
bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
CID 140622341
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 153282711
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
[4-(methoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 164717649
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
CID 140669464

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 58481029) is [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is CCC(CC)(CC)OC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is JPFISRUJEWKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O3S/c1-6-29(7-2,8-3)32-27(30)21-31-28-22(4)19-26(20-23(28)5)33(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20H,6-8,21H2,1-5H3/q+1.
What are the key properties of [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 463.66 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 58481029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).