[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate

C29H25O2S+ — CID 169051491

IUPAC[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESO=C(OC1(C#CC2CCC2)CCC1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H25O2S/c30-28(31-29(18-6-19-29)20-17-21-7-5-8-21)22-13-15-23(16-14-22)32-26-11-3-1-9-24(26)25-10-2-4-12-27(25)32/h1-4,9-16,21H,5-8,18-19H2/q+1
InChIKeyKBDWSDUCJDQJEO-UHFFFAOYSA-N
MW437.58 g/mol
LogP7.61
Rot. Bonds3

About [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate

[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169051491) has the molecular formula C29H25O2S+ and a molecular weight of 437.58 g/mol. Its IUPAC name is [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169051491
Molecular FormulaC29H25O2S+
Molecular Weight437.58 g/mol
Exact Mass437.16
IUPAC Name[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESO=C(OC1(C#CC2CCC2)CCC1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H25O2S/c30-28(31-29(18-6-19-29)20-17-21-7-5-8-21)22-13-15-23(16-14-22)32-26-11-3-1-9-24(26)25-10-2-4-12-27(25)32/h1-4,9-16,21H,5-8,18-19H2/q+1
InChIKeyKBDWSDUCJDQJEO-UHFFFAOYSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 169051491) is [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate is O=C(OC1(C#CC2CCC2)CCC1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is KBDWSDUCJDQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25O2S/c30-28(31-29(18-6-19-29)20-17-21-7-5-8-21)22-13-15-23(16-14-22)32-26-11-3-1-9-24(26)25-10-2-4-12-27(25)32/h1-4,9-16,21H,5-8,18-19H2/q+1.
What are the key properties of [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate?
[1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 437.58 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclobutylethynyl)cyclobutyl] 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169051491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).