[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C28H31O4S+ — CID 163526354

IUPAC[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(COC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)COC1
InChIInChI=1S/C28H31O4S/c1-4-28(18-30-19-28)20-32-26(29)17-31-27-21(2)15-25(16-22(27)3)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16H,4,17-20H2,1-3H3/q+1
InChIKeyDPCMAGQGVVYAOR-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.75
Rot. Bonds9

About [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 163526354) has the molecular formula C28H31O4S+ and a molecular weight of 463.62 g/mol. Its IUPAC name is [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID163526354
Molecular FormulaC28H31O4S+
Molecular Weight463.62 g/mol
Exact Mass463.19
IUPAC Name[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCC1(COC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)COC1
InChIInChI=1S/C28H31O4S/c1-4-28(18-30-19-28)20-32-26(29)17-31-27-21(2)15-25(16-22(27)3)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16H,4,17-20H2,1-3H3/q+1
InChIKeyDPCMAGQGVVYAOR-UHFFFAOYSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.75
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-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid
CID 174732842
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
[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
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 153282711

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 163526354) is [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is CCC1(COC(=O)COc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)COC1.
What is the InChIKey of [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is DPCMAGQGVVYAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31O4S/c1-4-28(18-30-19-28)20-32-26(29)17-31-27-21(2)15-25(16-22(27)3)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16H,4,17-20H2,1-3H3/q+1.
What are the key properties of [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 463.62 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 163526354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).