(1-ethyl-2H-pyridin-2-yl) thiocyanate

C₈H₁₀N₂S — CID 141268891

About (1-ethyl-2H-pyridin-2-yl) thiocyanate

(1-ethyl-2H-pyridin-2-yl) thiocyanate (PubChem CID 141268891) has the molecular formula C₈H₁₀N₂S and a molecular weight of 166.25 g/mol. Its IUPAC name is (1-ethyl-2H-pyridin-2-yl) thiocyanate.

Molecular Properties

• Compound Name: (1-ethyl-2H-pyridin-2-yl) thiocyanate
• PubChem CID: 141268891
• Molecular Formula: C₈H₁₀N₂S
• Molecular Weight: 166.25 g/mol
• Exact Mass: 166.06
• IUPAC Name: (1-ethyl-2H-pyridin-2-yl) thiocyanate
• SMILES: CCN1C=CC=CC1SC#N
• InChI: InChI=1S/C8H10N2S/c1-2-10-6-4-3-5-8(10)11-7-9/h3-6,8H,2H2,1H3
• InChIKey: FQRXEXHURAXOOD-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 27.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.25
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2H-pyridin-2-yl) thiocyanate?

The IUPAC name of (1-ethyl-2H-pyridin-2-yl) thiocyanate (CID 141268891) is (1-ethyl-2H-pyridin-2-yl) thiocyanate.

What is the SMILES notation for (1-ethyl-2H-pyridin-2-yl) thiocyanate?

The canonical SMILES for (1-ethyl-2H-pyridin-2-yl) thiocyanate is CCN1C=CC=CC1SC#N.

What is the InChIKey of (1-ethyl-2H-pyridin-2-yl) thiocyanate?

The InChIKey is FQRXEXHURAXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-2-10-6-4-3-5-8(10)11-7-9/h3-6,8H,2H2,1H3.

What are the key properties of (1-ethyl-2H-pyridin-2-yl) thiocyanate?

(1-ethyl-2H-pyridin-2-yl) thiocyanate has a molecular weight of 166.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethyl-2H-pyridin-2-yl) thiocyanate is sourced from PubChem (CID 141268891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141268891 — identifiers, structure, computed properties (public domain)

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