2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-3H-pyrrole;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;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
C185H246N20O7S8 — CID 159816439
Data last refreshed: (MolForge compound catalog, from PubChem)
About 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-3H-pyrrole;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;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-3H-pyrrole;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;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole (PubChem CID 159816439) has the molecular formula C185H246N20O7S8 and a molecular weight of 3118.67 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-3H-pyrrole;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;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole.
Molecular Properties
| Compound Name | 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-3H-pyrrole;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;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole |
|---|---|
| PubChem CID | 159816439 |
| Molecular Formula | C185H246N20O7S8 |
| Molecular Weight | 3118.67 g/mol |
| Exact Mass | 3115.73 |
| IUPAC Name | 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-3H-pyrrole;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;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole |
| 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#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)co1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.C#Cc1nscc1C(C)(C)C.C=CC1=NC(C(C)(C)C)=CC1.C=Cc1cc(C(C)(C)C)on1.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.C10H15N.C10H13N.C9H12N2.3C9H11NO.C9H13NO.C9H11NO.C9H13NS.C9H11NS.C9H13NS.C9H11NS.C9H13NS.C9H11NS.C9H13NS.C9H11NS.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;2*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;2*1-5-7-6-8(11-10-7)9(2,3)4;2*1-5-8-10-7(6-11-8)9(2,3)4;2*1-5-8-10-6-7(11-8)9(2,3)4;2*1-5-8-7(6-11-10-8)9(2,3)4;2*1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,6H,7H2,2-4H3;5,7H,1,6H2,2-4H3;1,7H,6H2,2-4H3;1,6H,2-4H3,(H,10,11);3*1,6H,2-4H3;5-6H,1H2,2-4H3;1,6H,2-4H3;5-6H,1H2,2-4H3;1,6H,2-4H3;5-6H,1H2,2-4H3;1,6H,2-4H3;5-6H,1H2,2-4H3;1,6H,2-4H3;5-6H,1H2,2-4H3;1,6H,2-4H3;4,6-7H,5H2,1-3H3 |
| InChIKey | NLRGLMRAHSGZGS-UHFFFAOYSA-N |
| XLogP | 47.52 |
| TPSA | 350.05 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 220 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3118.67 |
| LogP ≤ 5 | 47.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Sources
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