bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)

C68H98N2O6S4 — CID 157238555

About bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)

bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene) (PubChem CID 157238555) has the molecular formula C68H98N2O6S4 and a molecular weight of 1167.81 g/mol. Its IUPAC name is bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene).

Molecular Properties

• Compound Name: bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)
• PubChem CID: 157238555
• Molecular Formula: C68H98N2O6S4
• Molecular Weight: 1167.81 g/mol
• Exact Mass: 1166.63
• IUPAC Name: bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)
• SMILES: Cc1cc(C)c(C)o1.Cc1cc(C)c(C)o1.Cc1cc(C)c(C)s1.Cc1cc(C)c(C)s1.Cc1coc(C)c1C.Cc1coc(C)c1C.Cc1csc(C)c1C.Cc1csc(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1
• InChI: InChI=1S/4C7H10O.4C7H10S.2C6H9NO/c2*1-5-4-8-7(3)6(5)2;2*1-5-4-6(2)8-7(5)3;2*1-5-4-8-7(3)6(5)2;2*1-5-4-6(2)8-7(5)3;2*1-4-5(2)8-6(3)7-4/h8*4H,1-3H3;2*1-3H3
• InChIKey: AUXYFXBJRYMYOZ-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 104.62 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.81
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)?

The IUPAC name of bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene) (CID 157238555) is bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene).

What is the SMILES notation for bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)?

The canonical SMILES for bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene) is Cc1cc(C)c(C)o1.Cc1cc(C)c(C)o1.Cc1cc(C)c(C)s1.Cc1cc(C)c(C)s1.Cc1coc(C)c1C.Cc1coc(C)c1C.Cc1csc(C)c1C.Cc1csc(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1.

What is the InChIKey of bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)?

The InChIKey is AUXYFXBJRYMYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H10O.4C7H10S.2C6H9NO/c2*1-5-4-8-7(3)6(5)2;2*1-5-4-6(2)8-7(5)3;2*1-5-4-8-7(3)6(5)2;2*1-5-4-6(2)8-7(5)3;2*1-4-5(2)8-6(3)7-4/h8*4H,1-3H3;2*1-3H3.

What are the key properties of bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene)?

bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene) has a molecular weight of 1167.81 g/mol, XLogP of 22.71, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3,4-trimethylfuran);bis(2,3,5-trimethylfuran);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,3,4-trimethylthiophene);bis(2,3,5-trimethylthiophene) is sourced from PubChem (CID 157238555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).