1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde

C₉H₁₂NOS+ — CID 143802150

About 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde

1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde (PubChem CID 143802150) has the molecular formula C₉H₁₂NOS+ and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
• PubChem CID: 143802150
• Molecular Formula: C₉H₁₂NOS+
• Molecular Weight: 182.27 g/mol
• Exact Mass: 182.06
• IUPAC Name: 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
• SMILES: O=Cc1cc[n+](CCCS)cc1
• InChI: InChI=1S/C9H11NOS/c11-8-9-2-5-10(6-3-9)4-1-7-12/h2-3,5-6,8H,1,4,7H2/p+1
• InChIKey: KWKFQEFMQHRQNW-UHFFFAOYSA-O
• XLogP: 1.11
• TPSA: 20.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	182.27
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?

The IUPAC name of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde (CID 143802150) is 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde.

What is the SMILES notation for 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?

The canonical SMILES for 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde is O=Cc1cc[n+](CCCS)cc1.

What is the InChIKey of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?

The InChIKey is KWKFQEFMQHRQNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NOS/c11-8-9-2-5-10(6-3-9)4-1-7-12/h2-3,5-6,8H,1,4,7H2/p+1.

What are the key properties of 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde?

1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde has a molecular weight of 182.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde is sourced from PubChem (CID 143802150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143802150 — identifiers, structure, computed properties (public domain)

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