1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene

C₄₃H₅₄N₂O₂S₂ — CID 158813165

About 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene

1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 158813165) has the molecular formula C₄₃H₅₄N₂O₂S₂ and a molecular weight of 695.05 g/mol. Its IUPAC name is 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

• Compound Name: 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
• PubChem CID: 158813165
• Molecular Formula: C₄₃H₅₄N₂O₂S₂
• Molecular Weight: 695.05 g/mol
• Exact Mass: 694.36
• IUPAC Name: 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
• SMILES: CCc1ccccc1.COCc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1
• InChI: InChI=1S/C8H10O.C8H10.C7H8.C5H8N2.C5H6O.2C5H6S/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3
• InChIKey: IUYBCGJFEPDGSE-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 40.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.05
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?

The IUPAC name of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene (CID 158813165) is 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene.

What is the SMILES notation for 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?

The canonical SMILES for 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene is CCc1ccccc1.COCc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1.

What is the InChIKey of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?

The InChIKey is IUYBCGJFEPDGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H10.C7H8.C5H8N2.C5H6O.2C5H6S/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3.

What are the key properties of 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?

1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 695.05 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 158813165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158813165 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.