2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene

C₁₂₉H₁₉₀F₃N₉O₆S — CID 159217144

About 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene

2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene (PubChem CID 159217144) has the molecular formula C₁₂₉H₁₉₀F₃N₉O₆S and a molecular weight of 2052.06 g/mol. Its IUPAC name is 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene.

Molecular Properties

• Compound Name: 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene
• PubChem CID: 159217144
• Molecular Formula: C₁₂₉H₁₉₀F₃N₉O₆S
• Molecular Weight: 2052.06 g/mol
• Exact Mass: 2050.45
• IUPAC Name: 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene
• SMILES: CC.CC.CC.CC.CC1=CCCC1.CC1=CCOCC1.CC1CC1.CC1CCCC1.CC=CCOC.CN1CCCC1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)CCO2.Cc1cccc(C(=O)N2CCCC2)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccn1C.Cc1ccnc(C)c1.Cc1cnn(C)c1
• InChI: InChI=1S/C12H15NO.C9H9N.C9H10O.C9H8O.C7H6F3N.C7H9N.C7H8.C6H9N.C6H7N.C6H8O.C6H10O.C6H8S.C6H12.C6H10.C5H8N2.C5H11N.C5H10O.C4H8.4C2H6/c1-10-5-4-6-11(9-10)12(14)13-7-2-3-8-13;1-7-6-8-4-2-3-5-9(8)10-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-4-8-7(2)5-6;1-7-5-3-2-4-6-7;1-6-4-3-5-7(6)2;1-6-4-2-3-5-7-6;1-5-3-4-6(2)7-5;1-6-2-4-7-5-3-6;1-5-3-4-6(2)7-5;2*1-6-4-2-3-5-6;1-5-3-6-7(2)4-5;1-6-4-2-3-5-6;1-3-4-5-6-2;1-4-2-3-4;4*1-2/h4-6,9H,2-3,7-8H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2-4H,1H3;3-5H,1-2H3;2-6H,1H3;3-5H,1-2H3;2-5H,1H3;3-4H,1-2H3;2H,3-5H2,1H3;3-4H,1-2H3;6H,2-5H2,1H3;4H,2-3,5H2,1H3;3-4H,1-2H3;2-5H2,1H3;3-4H,5H2,1-2H3;4H,2-3H2,1H3;4*1-2H3
• InChIKey: KRFGYZUQAQAFOH-UHFFFAOYSA-N
• XLogP: 36.30
• TPSA: 154.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.06
LogP ≤ 5	36.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The IUPAC name of 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene (CID 159217144) is 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene.

What is the SMILES notation for 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The canonical SMILES for 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene is CC.CC.CC.CC.CC1=CCCC1.CC1=CCOCC1.CC1CC1.CC1CCCC1.CC=CCOC.CN1CCCC1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)CCO2.Cc1cccc(C(=O)N2CCCC2)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccn1C.Cc1ccnc(C)c1.Cc1cnn(C)c1.

What is the InChIKey of 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The InChIKey is KRFGYZUQAQAFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C9H9N.C9H10O.C9H8O.C7H6F3N.C7H9N.C7H8.C6H9N.C6H7N.C6H8O.C6H10O.C6H8S.C6H12.C6H10.C5H8N2.C5H11N.C5H10O.C4H8.4C2H6/c1-10-5-4-6-11(9-10)12(14)13-7-2-3-8-13;1-7-6-8-4-2-3-5-9(8)10-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-4-8-7(2)5-6;1-7-5-3-2-4-6-7;1-6-4-3-5-7(6)2;1-6-4-2-3-5-7-6;1-5-3-4-6(2)7-5;1-6-2-4-7-5-3-6;1-5-3-4-6(2)7-5;2*1-6-4-2-3-5-6;1-5-3-6-7(2)4-5;1-6-4-2-3-5-6;1-3-4-5-6-2;1-4-2-3-4;4*1-2/h4-6,9H,2-3,7-8H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2-4H,1H3;3-5H,1-2H3;2-6H,1H3;3-5H,1-2H3;2-5H,1H3;3-4H,1-2H3;2H,3-5H2,1H3;3-4H,1-2H3;6H,2-5H2,1H3;4H,2-3,5H2,1H3;3-4H,1-2H3;2-5H2,1H3;3-4H,5H2,1-2H3;4H,2-3H2,1H3;4*1-2H3.

What are the key properties of 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene?

2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene has a molecular weight of 2052.06 g/mol, XLogP of 36.30, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;1-methoxybut-2-ene;2-methyl-1-benzofuran;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;2-methylpyridine;1-methylpyrrolidine;5-methyl-2-(trifluoromethyl)pyridine;toluene is sourced from PubChem (CID 159217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159217144 — identifiers, structure, computed properties (public domain)

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