1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate

C₈H₁₀N₂OS — CID 142354021

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate

1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate (PubChem CID 142354021) has the molecular formula C₈H₁₀N₂OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate
• PubChem CID: 142354021
• Molecular Formula: C₈H₁₀N₂OS
• Molecular Weight: 182.25 g/mol
• Exact Mass: 182.05
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate
• SMILES: Cc1noc(C)c1C(C)SC#N
• InChI: InChI=1S/C8H10N2OS/c1-5-8(6(2)11-10-5)7(3)12-4-9/h7H,1-3H3
• InChIKey: FUTOZUILWKODFF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	182.25
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate (CID 142354021) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate.

What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate is Cc1noc(C)c1C(C)SC#N.

What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?

The InChIKey is FUTOZUILWKODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-8(6(2)11-10-5)7(3)12-4-9/h7H,1-3H3.

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate?

1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate has a molecular weight of 182.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate is sourced from PubChem (CID 142354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142354021 — identifiers, structure, computed properties (public domain)

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