2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole

C₈₄H₁₁₇N₉O₂S₄ — CID 158053093

About 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole

2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole (PubChem CID 158053093) has the molecular formula C₈₄H₁₁₇N₉O₂S₄ and a molecular weight of 1413.19 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole.

Molecular Properties

• Compound Name: 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole
• PubChem CID: 158053093
• Molecular Formula: C₈₄H₁₁₇N₉O₂S₄
• Molecular Weight: 1413.19 g/mol
• Exact Mass: 1411.82
• IUPAC Name: 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole
• SMILES: C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1
• InChI: InChI=1S/3C10H13N.C9H12N2.4C9H13NS.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h2*1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;1,6H,2-4H3,(H,10,11);4*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3
• InChIKey: FJSJHKBCKCHJSF-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 143.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.19
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole (CID 158053093) is 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole.

What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole is C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1.

What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole?

The InChIKey is FJSJHKBCKCHJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H13N.C9H12N2.4C9H13NS.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h2*1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;1,6H,2-4H3,(H,10,11);4*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3.

What are the key properties of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole?

2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole has a molecular weight of 1413.19 g/mol, XLogP of 22.41, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole is sourced from PubChem (CID 158053093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158053093 — identifiers, structure, computed properties (public domain)

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