[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

C37H35O3S+ — CID 169017224

IUPAC[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(c2cccc3ccccc23)CCCC1
InChIInChI=1S/C37H35O3S/c1-27-24-32(41(30-16-5-3-6-17-30)31-18-7-4-8-19-31)25-28(2)36(27)39-26-35(38)40-37(22-11-12-23-37)34-21-13-15-29-14-9-10-20-33(29)34/h3-10,13-21,24-25H,11-12,22-23,26H2,1-2H3/q+1
InChIKeyOOFNOAYYIMHOBX-UHFFFAOYSA-N
MW559.75 g/mol
LogP8.94
Rot. Bonds8

About [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017224) has the molecular formula C37H35O3S+ and a molecular weight of 559.75 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169017224
Molecular FormulaC37H35O3S+
Molecular Weight559.75 g/mol
Exact Mass559.23
IUPAC Name[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(c2cccc3ccccc23)CCCC1
InChIInChI=1S/C37H35O3S/c1-27-24-32(41(30-16-5-3-6-17-30)31-18-7-4-8-19-31)25-28(2)36(27)39-26-35(38)40-37(22-11-12-23-37)34-21-13-15-29-14-9-10-20-33(29)34/h3-10,13-21,24-25H,11-12,22-23,26H2,1-2H3/q+1
InChIKeyOOFNOAYYIMHOBX-UHFFFAOYSA-N
XLogP8.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 58.94
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

(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[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-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[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
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59331050
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169017224) is [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(c2cccc3ccccc23)CCCC1.
What is the InChIKey of [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is OOFNOAYYIMHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35O3S/c1-27-24-32(41(30-16-5-3-6-17-30)31-18-7-4-8-19-31)25-28(2)36(27)39-26-35(38)40-37(22-11-12-23-37)34-21-13-15-29-14-9-10-20-33(29)34/h3-10,13-21,24-25H,11-12,22-23,26H2,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 559.75 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).