(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

C29H31O3S+ — CID 86712459

IUPAC(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1
InChIInChI=1S/C29H31O3S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3/q+1
InChIKeyDOZALMQRVQMIQK-UHFFFAOYSA-N
MW459.63 g/mol
LogP7.99
Rot. Bonds6

About (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (PubChem CID 86712459) has the molecular formula C29H31O3S+ and a molecular weight of 459.63 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
PubChem CID86712459
Molecular FormulaC29H31O3S+
Molecular Weight459.63 g/mol
Exact Mass459.20
IUPAC Name(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1
InChIInChI=1S/C29H31O3S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3/q+1
InChIKeyDOZALMQRVQMIQK-UHFFFAOYSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.99
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-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 163667065
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
CID 140752749
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 160872936
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]-bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3-iodo-5-methylphenyl]methoxy]phenyl]sulfanium
CID 170239963
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 167616882
[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

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The IUPAC name of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (CID 86712459) is (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The InChIKey is DOZALMQRVQMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31O3S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3/q+1.
What are the key properties of (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate has a molecular weight of 459.63 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 86712459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).