2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane

C₆₆H₁₂₂N₁₂O₆S — CID 159206321

About 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane

2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane (PubChem CID 159206321) has the molecular formula C₆₆H₁₂₂N₁₂O₆S and a molecular weight of 1211.85 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane.

Molecular Properties

• Compound Name: 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane
• PubChem CID: 159206321
• Molecular Formula: C₆₆H₁₂₂N₁₂O₆S
• Molecular Weight: 1211.85 g/mol
• Exact Mass: 1210.93
• IUPAC Name: 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane
• SMILES: CC.CC.CC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1nc(C(C)(C)C)no1.Cc1nnc(C(C)(C)C)o1.Cc1noc(C(C)(C)C)n1
• InChI: InChI=1S/3C7H12N2O.C7H12N2.3C7H11NO.C7H11NS.5C2H6/c1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4;2*1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6;5*1-2/h3*1-4H3;4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;5*1-2H3
• InChIKey: KPXXTKMKTMVTEU-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 236.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.85
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane?

The IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane (CID 159206321) is 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane.

What is the SMILES notation for 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane?

The canonical SMILES for 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane is CC.CC.CC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1nc(C(C)(C)C)no1.Cc1nnc(C(C)(C)C)o1.Cc1noc(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane?

The InChIKey is KPXXTKMKTMVTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H12N2O.C7H12N2.3C7H11NO.C7H11NS.5C2H6/c1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4;2*1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6;5*1-2/h3*1-4H3;4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;5*1-2H3.

What are the key properties of 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane?

2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane has a molecular weight of 1211.85 g/mol, XLogP of 20.22, 0 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;ethane is sourced from PubChem (CID 159206321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159206321 — identifiers, structure, computed properties (public domain)

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