2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

C30H27O2S+ — CID 169051053

IUPAC2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESC#CC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C1CCCC=C1C
InChIInChI=1S/C30H27O2S/c1-4-30(3,26-14-8-5-11-21(26)2)32-29(31)22-17-19-23(20-18-22)33-27-15-9-6-12-24(27)25-13-7-10-16-28(25)33/h1,6-7,9-13,15-20,26H,5,8,14H2,2-3H3/q+1
InChIKeyCCXFRMBKEXYQHE-UHFFFAOYSA-N
MW451.61 g/mol
LogP8.03
Rot. Bonds4

About 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169051053) has the molecular formula C30H27O2S+ and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169051053
Molecular FormulaC30H27O2S+
Molecular Weight451.61 g/mol
Exact Mass451.17
IUPAC Name2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESC#CC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C1CCCC=C1C
InChIInChI=1S/C30H27O2S/c1-4-30(3,26-14-8-5-11-21(26)2)32-29(31)22-17-19-23(20-18-22)33-27-15-9-6-12-24(27)25-13-7-10-16-28(25)33/h1,6-7,9-13,15-20,26H,5,8,14H2,2-3H3/q+1
InChIKeyCCXFRMBKEXYQHE-UHFFFAOYSA-N
XLogP8.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 58.03
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 169051053) is 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is C#CC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C1CCCC=C1C.
What is the InChIKey of 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is CCXFRMBKEXYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27O2S/c1-4-30(3,26-14-8-5-11-21(26)2)32-29(31)22-17-19-23(20-18-22)33-27-15-9-6-12-24(27)25-13-7-10-16-28(25)33/h1,6-7,9-13,15-20,26H,5,8,14H2,2-3H3/q+1.
What are the key properties of 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 451.61 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169051053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).