2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole

C70H117N5O2S3 — CID 159002143

About 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole

2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole (PubChem CID 159002143) has the molecular formula C70H117N5O2S3 and a molecular weight of 1156.94 g/mol. Its IUPAC name is 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole.

Molecular Properties

• Compound Name: 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole
• PubChem CID: 159002143
• Molecular Formula: C70H117N5O2S3
• Molecular Weight: 1156.94 g/mol
• Exact Mass: 1155.84
• IUPAC Name: 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole
• SMILES: Cc1cc(C(C)(C)C)c(C)o1.Cc1cc(C(C)(C)C)c(C)s1.Cc1cc(C)c(C(C)(C)C)o1.Cc1cc(C)c(C(C)(C)C)s1.Cc1cn(C)nc1C(C)(C)C.Cc1nc(C)c(C(C)(C)C)s1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1
• InChI: InChI=1S/C12H22N2.2C10H16O.2C10H16S.C9H16N2.C9H15NS/c1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-7-6-9(8(2)11-7)10(3,4)5;1-7-6-8(2)11-9(7)10(3,4)5;1-7-6-9(8(2)11-7)10(3,4)5;1-7-6-8(2)11-9(7)10(3,4)5;1-7-6-11(5)10-8(7)9(2,3)4;1-6-8(9(3,4)5)11-7(2)10-6/h8H,1-7H3;5*6H,1-5H3;1-5H3
• InChIKey: JRLULMUVAUMOHO-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 74.81 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.94
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole?

The IUPAC name of 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole (CID 159002143) is 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole.

What is the SMILES notation for 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole?

The canonical SMILES for 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole is Cc1cc(C(C)(C)C)c(C)o1.Cc1cc(C(C)(C)C)c(C)s1.Cc1cc(C)c(C(C)(C)C)o1.Cc1cc(C)c(C(C)(C)C)s1.Cc1cn(C)nc1C(C)(C)C.Cc1nc(C)c(C(C)(C)C)s1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole?

The InChIKey is JRLULMUVAUMOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.2C10H16O.2C10H16S.C9H16N2.C9H15NS/c1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-7-6-9(8(2)11-7)10(3,4)5;1-7-6-8(2)11-9(7)10(3,4)5;1-7-6-9(8(2)11-7)10(3,4)5;1-7-6-8(2)11-9(7)10(3,4)5;1-7-6-11(5)10-8(7)9(2,3)4;1-6-8(9(3,4)5)11-7(2)10-6/h8H,1-7H3;5*6H,1-5H3;1-5H3.

What are the key properties of 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole?

2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole has a molecular weight of 1156.94 g/mol, XLogP of 21.81, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3,5-dimethylfuran;3-tert-butyl-2,5-dimethylfuran;3-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-2,4-dimethyl-1,3-thiazole;2-tert-butyl-3,5-dimethylthiophene;3-tert-butyl-2,5-dimethylthiophene;3,4-ditert-butyl-1-methylpyrazole is sourced from PubChem (CID 159002143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).