But-3-en-1-yl thiophene-2-carboxylate

C₉H₁₀O₂S — CID 102577380

About But-3-en-1-yl thiophene-2-carboxylate

But-3-en-1-yl thiophene-2-carboxylate (PubChem CID 102577380) has the molecular formula C₉H₁₀O₂S and a molecular weight of 182.24 g/mol. Its IUPAC name is but-3-enyl thiophene-2-carboxylate.

Molecular Properties

• Compound Name: But-3-en-1-yl thiophene-2-carboxylate
• PubChem CID: 102577380
• Molecular Formula: C₉H₁₀O₂S
• Molecular Weight: 182.24 g/mol
• Exact Mass: 182.04
• IUPAC Name: but-3-enyl thiophene-2-carboxylate
• SMILES: C=CCCOC(=O)c1cccs1
• InChI: InChI=1S/C9H10O2S/c1-2-3-6-11-9(10)8-5-4-7-12-8/h2,4-5,7H,1,3,6H2
• InChIKey: NLGHJZLDNSYPFB-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	182.24
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of But-3-en-1-yl thiophene-2-carboxylate?

The IUPAC name of But-3-en-1-yl thiophene-2-carboxylate (CID 102577380) is but-3-enyl thiophene-2-carboxylate.

What is the SMILES notation for But-3-en-1-yl thiophene-2-carboxylate?

The canonical SMILES for But-3-en-1-yl thiophene-2-carboxylate is C=CCCOC(=O)c1cccs1.

What is the InChIKey of But-3-en-1-yl thiophene-2-carboxylate?

The InChIKey is NLGHJZLDNSYPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-3-6-11-9(10)8-5-4-7-12-8/h2,4-5,7H,1,3,6H2.

What are the key properties of But-3-en-1-yl thiophene-2-carboxylate?

But-3-en-1-yl thiophene-2-carboxylate has a molecular weight of 182.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for But-3-en-1-yl thiophene-2-carboxylate is sourced from PubChem (CID 102577380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102577380 — identifiers, structure, computed properties (public domain)

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