2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C26H27O2S+ — CID 169050915

About 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169050915) has the molecular formula C26H27O2S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

• Compound Name: 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
• PubChem CID: 169050915
• Molecular Formula: C26H27O2S+
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.17
• IUPAC Name: 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
• SMILES: C#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)C1CCCCC1
• InChI: InChI=1S/C26H27O2S/c1-4-26(3,21-12-6-5-7-13-21)28-25(27)20-11-10-14-22(17-20)29-18-19(2)23-15-8-9-16-24(23)29/h1,8-11,14-18,21H,5-7,12-13H2,2-3H3/q+1
• InChIKey: YSPWKCILSWSKBY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

The IUPAC name of 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169050915) is 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

What is the SMILES notation for 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

The canonical SMILES for 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)C1CCCCC1.

What is the InChIKey of 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

The InChIKey is YSPWKCILSWSKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O2S/c1-4-26(3,21-12-6-5-7-13-21)28-25(27)20-11-10-14-22(17-20)29-18-19(2)23-15-8-9-16-24(23)29/h1,8-11,14-18,21H,5-7,12-13H2,2-3H3/q+1.

What are the key properties of 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 403.57 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169050915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).