1-Pyridin-3-ylethyl sulfite

C₇H₈NO₃S- — CID 174501861

About 1-Pyridin-3-ylethyl sulfite

1-Pyridin-3-ylethyl sulfite (PubChem CID 174501861) has the molecular formula C₇H₈NO₃S- and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-pyridin-3-ylethyl sulfite.

Molecular Properties

• Compound Name: 1-Pyridin-3-ylethyl sulfite
• PubChem CID: 174501861
• Molecular Formula: C₇H₈NO₃S-
• Molecular Weight: 186.21 g/mol
• Exact Mass: 186.02
• IUPAC Name: 1-pyridin-3-ylethyl sulfite
• SMILES: CC(OS(=O)[O-])c1cccnc1
• InChI: InChI=1S/C7H9NO3S/c1-6(11-12(9)10)7-3-2-4-8-5-7/h2-6H,1H3,(H,9,10)/p-1
• InChIKey: FJGHKILVDVLGRS-UHFFFAOYSA-M
• XLogP: 0.95
• TPSA: 62.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.21
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-Pyridin-3-ylethyl sulfite?

The IUPAC name of 1-Pyridin-3-ylethyl sulfite (CID 174501861) is 1-pyridin-3-ylethyl sulfite.

What is the SMILES notation for 1-Pyridin-3-ylethyl sulfite?

The canonical SMILES for 1-Pyridin-3-ylethyl sulfite is CC(OS(=O)[O-])c1cccnc1.

What is the InChIKey of 1-Pyridin-3-ylethyl sulfite?

The InChIKey is FJGHKILVDVLGRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S/c1-6(11-12(9)10)7-3-2-4-8-5-7/h2-6H,1H3,(H,9,10)/p-1.

What are the key properties of 1-Pyridin-3-ylethyl sulfite?

1-Pyridin-3-ylethyl sulfite has a molecular weight of 186.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Pyridin-3-ylethyl sulfite is sourced from PubChem (CID 174501861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174501861 — identifiers, structure, computed properties (public domain)

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