2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole

C73H103N11O3S2 — CID 160514786

About 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole (PubChem CID 160514786) has the molecular formula C73H103N11O3S2 and a molecular weight of 1246.83 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-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole.

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-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole
• PubChem CID: 160514786
• Molecular Formula: C73H103N11O3S2
• Molecular Weight: 1246.83 g/mol
• Exact Mass: 1245.77
• IUPAC Name: 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole
• SMILES: C#Cc1[nH]ncc1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1nn(C)cc1C(C)(C)C.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1ncc(C(C)(C)C)s1.CC(C)(C)C1CC=CC(=O)O1
• InChI: InChI=1S/C10H14N2.3C9H12N2.C9H13NO.2C9H13NS.C9H14O2/c1-6-9-8(10(2,3)4)7-12(5)11-9;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;2*1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-6-7(11-8)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/h1,7H,2-5H3;3*1,6H,2-4H3,(H,10,11);3*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3
• InChIKey: QTMWCVOPPARPBA-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 181.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.83
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole (CID 160514786) is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole.

What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole is C#Cc1[nH]ncc1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1nn(C)cc1C(C)(C)C.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1ncc(C(C)(C)C)s1.CC(C)(C)C1CC=CC(=O)O1.

What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

The InChIKey is QTMWCVOPPARPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2.3C9H12N2.C9H13NO.2C9H13NS.C9H14O2/c1-6-9-8(10(2,3)4)7-12(5)11-9;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;2*1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-6-7(11-8)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/h1,7H,2-5H3;3*1,6H,2-4H3,(H,10,11);3*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;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole has a molecular weight of 1246.83 g/mol, XLogP of 17.45, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;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-3-ethynyl-1-methylpyrazole;3-tert-butyl-5-ethynyl-1H-pyrazole;4-tert-butyl-5-ethynyl-1H-pyrazole is sourced from PubChem (CID 160514786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).