S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate

C₉H₈N₂O₂S — CID 158660231

About S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate

S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate (PubChem CID 158660231) has the molecular formula C₉H₈N₂O₂S and a molecular weight of 208.24 g/mol. Its IUPAC name is S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate.

Molecular Properties

• Compound Name: S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
• PubChem CID: 158660231
• Molecular Formula: C₉H₈N₂O₂S
• Molecular Weight: 208.24 g/mol
• Exact Mass: 208.03
• IUPAC Name: S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
• SMILES: O=C(SN1CCC1=O)c1cccnc1
• InChI: InChI=1S/C9H8N2O2S/c12-8-3-5-11(8)14-9(13)7-2-1-4-10-6-7/h1-2,4,6H,3,5H2
• InChIKey: ICQVTWUSCNJVGS-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 50.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.24
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?

The IUPAC name of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate (CID 158660231) is S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate.

What is the SMILES notation for S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?

The canonical SMILES for S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate is O=C(SN1CCC1=O)c1cccnc1.

What is the InChIKey of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?

The InChIKey is ICQVTWUSCNJVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-8-3-5-11(8)14-9(13)7-2-1-4-10-6-7/h1-2,4,6H,3,5H2.

What are the key properties of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?

S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate has a molecular weight of 208.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate is sourced from PubChem (CID 158660231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158660231 — identifiers, structure, computed properties (public domain)

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