(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate

C28H27O3S+ — CID 169051403

About (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate

(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (PubChem CID 169051403) has the molecular formula C28H27O3S+ and a molecular weight of 443.59 g/mol. Its IUPAC name is (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

Molecular Properties

• Compound Name: (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
• PubChem CID: 169051403
• Molecular Formula: C28H27O3S+
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.17
• IUPAC Name: (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
• SMILES: C=CC(C)(C#Cc1ccccc1)OC(=O)COc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C28H27O3S/c1-3-28(2,18-17-22-11-5-4-6-12-22)31-27(29)21-30-25-15-16-26(32-19-9-10-20-32)24-14-8-7-13-23(24)25/h3-8,11-16H,1,9-10,19-21H2,2H3/q+1
• InChIKey: NCGCVJNFRVOXGJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?

The IUPAC name of (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (CID 169051403) is (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

What is the SMILES notation for (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?

The canonical SMILES for (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is C=CC(C)(C#Cc1ccccc1)OC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.

What is the InChIKey of (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?

The InChIKey is NCGCVJNFRVOXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27O3S/c1-3-28(2,18-17-22-11-5-4-6-12-22)31-27(29)21-30-25-15-16-26(32-19-9-10-20-32)24-14-8-7-13-23(24)25/h3-8,11-16H,1,9-10,19-21H2,2H3/q+1.

What are the key properties of (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?

(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate has a molecular weight of 443.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 169051403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).