4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline

C₁₅H₂₆N₂OS — CID 144540326

About 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline

4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline (PubChem CID 144540326) has the molecular formula C₁₅H₂₆N₂OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline.

Molecular Properties

• Compound Name: 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline
• PubChem CID: 144540326
• Molecular Formula: C₁₅H₂₆N₂OS
• Molecular Weight: 282.45 g/mol
• Exact Mass: 282.18
• IUPAC Name: 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline
• SMILES: [H]/N=C(\C)c1cc(OS(C)(CC)C(C)(C)C)ccc1N
• InChI: InChI=1S/C15H26N2OS/c1-7-19(6,15(3,4)5)18-12-8-9-14(17)13(10-12)11(2)16/h8-10,16H,7,17H2,1-6H3/b16-11+
• InChIKey: QYWRNGDPPUOMTD-LFIBNONCSA-N
• XLogP: 4.20
• TPSA: 59.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline?

The IUPAC name of 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline (CID 144540326) is 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline.

What is the SMILES notation for 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline?

The canonical SMILES for 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline is [H]/N=C(\C)c1cc(OS(C)(CC)C(C)(C)C)ccc1N.

What is the InChIKey of 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline?

The InChIKey is QYWRNGDPPUOMTD-LFIBNONCSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-7-19(6,15(3,4)5)18-12-8-9-14(17)13(10-12)11(2)16/h8-10,16H,7,17H2,1-6H3/b16-11+.

What are the key properties of 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline?

4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline has a molecular weight of 282.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(tert-butyl-ethyl-methyl-λ4-sulfanyl)oxy-2-ethanimidoylaniline is sourced from PubChem (CID 144540326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144540326 — identifiers, structure, computed properties (public domain)

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