(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate

C25H19O2S+ — CID 169051216

IUPAC(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESC#CC1(OC(=O)c2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)CCC1
InChIInChI=1S/C25H19O2S/c1-2-25(16-7-17-25)27-24(26)18-12-14-19(15-13-18)28-22-10-5-3-8-20(22)21-9-4-6-11-23(21)28/h1,3-6,8-15H,7,16-17H2/q+1
InChIKeyLPNHHDNROPHMRY-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.44
Rot. Bonds3

About (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate

(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169051216) has the molecular formula C25H19O2S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169051216
Molecular FormulaC25H19O2S+
Molecular Weight383.49 g/mol
Exact Mass383.11
IUPAC Name(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESC#CC1(OC(=O)c2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)CCC1
InChIInChI=1S/C25H19O2S/c1-2-25(16-7-17-25)27-24(26)18-12-14-19(15-13-18)28-22-10-5-3-8-20(22)21-9-4-6-11-23(21)28/h1,3-6,8-15H,7,16-17H2/q+1
InChIKeyLPNHHDNROPHMRY-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.44
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-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 169051216) is (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate is C#CC1(OC(=O)c2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)CCC1.
What is the InChIKey of (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is LPNHHDNROPHMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19O2S/c1-2-25(16-7-17-25)27-24(26)18-12-14-19(15-13-18)28-22-10-5-3-8-20(22)21-9-4-6-11-23(21)28/h1,3-6,8-15H,7,16-17H2/q+1.
What are the key properties of (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate?
(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 383.49 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169051216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).