(triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate

C₂₄H₂₄O₂S — CID 141478224

About (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate

(triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate (PubChem CID 141478224) has the molecular formula C₂₄H₂₄O₂S and a molecular weight of 376.52 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate.

Molecular Properties

• Compound Name: (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate
• PubChem CID: 141478224
• Molecular Formula: C₂₄H₂₄O₂S
• Molecular Weight: 376.52 g/mol
• Exact Mass: 376.15
• IUPAC Name: (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate
• SMILES: CCC=C(C)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24O2S/c1-3-13-20(2)24(25)26-27(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-19H,3H2,1-2H3
• InChIKey: CLDZACILEJWJQH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.52
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate?

The IUPAC name of (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate (CID 141478224) is (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate.

What is the SMILES notation for (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate?

The canonical SMILES for (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate is CCC=C(C)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate?

The InChIKey is CLDZACILEJWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S/c1-3-13-20(2)24(25)26-27(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-19H,3H2,1-2H3.

What are the key properties of (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate?

(triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate has a molecular weight of 376.52 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate is sourced from PubChem (CID 141478224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141478224 — identifiers, structure, computed properties (public domain)

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