Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate

C₁₃H₂₃N₃O₂S — CID 107781786

About Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate

Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate (PubChem CID 107781786) has the molecular formula C₁₃H₂₃N₃O₂S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate.

Molecular Properties

• Compound Name: Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
• PubChem CID: 107781786
• Molecular Formula: C₁₃H₂₃N₃O₂S
• Molecular Weight: 285.41 g/mol
• Exact Mass: 285.15
• IUPAC Name: methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
• SMILES: CCNC(C)(CCCCSc1ncc[nH]1)C(=O)OC
• InChI: InChI=1S/C13H23N3O2S/c1-4-16-13(2,11(17)18-3)7-5-6-10-19-12-14-8-9-15-12/h8-9,16H,4-7,10H2,1-3H3,(H,14,15)
• InChIKey: TZPVKSQINIUPSG-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.41
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?

The IUPAC name of Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate (CID 107781786) is methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate.

What is the SMILES notation for Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?

The canonical SMILES for Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate is CCNC(C)(CCCCSc1ncc[nH]1)C(=O)OC.

What is the InChIKey of Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?

The InChIKey is TZPVKSQINIUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-16-13(2,11(17)18-3)7-5-6-10-19-12-14-8-9-15-12/h8-9,16H,4-7,10H2,1-3H3,(H,14,15).

What are the key properties of Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?

Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate has a molecular weight of 285.41 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate is sourced from PubChem (CID 107781786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107781786 — identifiers, structure, computed properties (public domain)

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