Citiolone

C₆H₉NO₂S — CID 14520

About Citiolone

Citiolone (PubChem CID 14520) has the molecular formula C₆H₉NO₂S and a molecular weight of 159.21 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: Citiolone
• PubChem CID: 14520
• Molecular Formula: C₆H₉NO₂S
• Molecular Weight: 159.21 g/mol
• Exact Mass: 159.04
• IUPAC Name: N-(2-oxothiolan-3-yl)acetamide
• SMILES: CC(=O)NC1CCSC1=O
• InChI: InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
• InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.21
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Citiolone?

The IUPAC name of Citiolone (CID 14520) is N-(2-oxothiolan-3-yl)acetamide.

What is the SMILES notation for Citiolone?

The canonical SMILES for Citiolone is CC(=O)NC1CCSC1=O.

What is the InChIKey of Citiolone?

The InChIKey is NRFJZTXWLKPZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8).

What are the key properties of Citiolone?

Citiolone has a molecular weight of 159.21 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Citiolone is sourced from PubChem (CID 14520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14520 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 665 — approved-drug record (CC BY-SA 4.0)

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