S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate

C₁₂H₁₅NO₂S₂ — CID 168667854

About S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667854) has the molecular formula C₁₂H₁₅NO₂S₂ and a molecular weight of 269.39 g/mol. Its IUPAC name is S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

• Compound Name: S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
• PubChem CID: 168667854
• Molecular Formula: C₁₂H₁₅NO₂S₂
• Molecular Weight: 269.39 g/mol
• Exact Mass: 269.05
• IUPAC Name: S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
• SMILES: CC(=O)SCC1CC(=O)N(Cc2ccsc2)C1
• InChI: InChI=1S/C12H15NO2S2/c1-9(14)17-8-11-4-12(15)13(6-11)5-10-2-3-16-7-10/h2-3,7,11H,4-6,8H2,1H3
• InChIKey: MXYNFSXCRZTJBR-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.39
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?

The IUPAC name of S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168667854) is S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate.

What is the SMILES notation for S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?

The canonical SMILES for S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2ccsc2)C1.

What is the InChIKey of S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?

The InChIKey is MXYNFSXCRZTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-9(14)17-8-11-4-12(15)13(6-11)5-10-2-3-16-7-10/h2-3,7,11H,4-6,8H2,1H3.

What are the key properties of S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate?

S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 269.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168667854 — identifiers, structure, computed properties (public domain)

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