Ethyl 2-sulfanylidenepentanoate

C₇H₁₂O₂S — CID 155729292

About Ethyl 2-sulfanylidenepentanoate

Ethyl 2-sulfanylidenepentanoate (PubChem CID 155729292) has the molecular formula C₇H₁₂O₂S and a molecular weight of 160.24 g/mol. Its IUPAC name is ethyl 2-sulfanylidenepentanoate.

Molecular Properties

• Compound Name: Ethyl 2-sulfanylidenepentanoate
• PubChem CID: 155729292
• Molecular Formula: C₇H₁₂O₂S
• Molecular Weight: 160.24 g/mol
• Exact Mass: 160.06
• IUPAC Name: ethyl 2-sulfanylidenepentanoate
• SMILES: CCCC(=S)C(=O)OCC
• InChI: InChI=1S/C7H12O2S/c1-3-5-6(10)7(8)9-4-2/h3-5H2,1-2H3
• InChIKey: ZLCHGRXXYGZJQM-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	160.24
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-sulfanylidenepentanoate?

The IUPAC name of Ethyl 2-sulfanylidenepentanoate (CID 155729292) is ethyl 2-sulfanylidenepentanoate.

What is the SMILES notation for Ethyl 2-sulfanylidenepentanoate?

The canonical SMILES for Ethyl 2-sulfanylidenepentanoate is CCCC(=S)C(=O)OCC.

What is the InChIKey of Ethyl 2-sulfanylidenepentanoate?

The InChIKey is ZLCHGRXXYGZJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-6(10)7(8)9-4-2/h3-5H2,1-2H3.

What are the key properties of Ethyl 2-sulfanylidenepentanoate?

Ethyl 2-sulfanylidenepentanoate has a molecular weight of 160.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-sulfanylidenepentanoate is sourced from PubChem (CID 155729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155729292 — identifiers, structure, computed properties (public domain)

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