2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate

C26H23O3S+ — CID 169051231

IUPAC2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
SMILESCC#CC(C)(C)OC(=O)COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C26H23O3S/c1-4-17-26(2,3)29-25(27)18-28-19-13-15-20(16-14-19)30-23-11-7-5-9-21(23)22-10-6-8-12-24(22)30/h5-16H,18H2,1-3H3/q+1
InChIKeyNCHCIOZEEPDERZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.46
Rot. Bonds5

About 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate

2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate (PubChem CID 169051231) has the molecular formula C26H23O3S+ and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate.

Molecular Properties

Compound Name2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
PubChem CID169051231
Molecular FormulaC26H23O3S+
Molecular Weight415.53 g/mol
Exact Mass415.14
IUPAC Name2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
SMILESCC#CC(C)(C)OC(=O)COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C26H23O3S/c1-4-17-26(2,3)29-25(27)18-28-19-13-15-20(16-14-19)30-23-11-7-5-9-21(23)22-10-6-8-12-24(22)30/h5-16H,18H2,1-3H3/q+1
InChIKeyNCHCIOZEEPDERZ-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169050889
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017826
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
CID 163785050
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 140655484
2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 169017903
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051101
(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
CID 156684329
[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
CID 156684135

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
The IUPAC name of 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate (CID 169051231) is 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate.
What is the SMILES notation for 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
The canonical SMILES for 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate is CC#CC(C)(C)OC(=O)COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
The InChIKey is NCHCIOZEEPDERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23O3S/c1-4-17-26(2,3)29-25(27)18-28-19-13-15-20(16-14-19)30-23-11-7-5-9-21(23)22-10-6-8-12-24(22)30/h5-16H,18H2,1-3H3/q+1.
What are the key properties of 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate has a molecular weight of 415.53 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate is sourced from PubChem (CID 169051231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).