2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine

C87H97N11O2S11 — CID 159580598

About 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine

2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine (PubChem CID 159580598) has the molecular formula C87H97N11O2S11 and a molecular weight of 1681.54 g/mol. Its IUPAC name is 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine.

Molecular Properties

• Compound Name: 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine
• PubChem CID: 159580598
• Molecular Formula: C87H97N11O2S11
• Molecular Weight: 1681.54 g/mol
• Exact Mass: 1679.48
• IUPAC Name: 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine
• SMILES: Cc1cc2nc(C)sc2s1.Cc1cc2sc(C)cc2s1.Cc1cc2sc(C)nc2s1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)sc2c1.Cc1cnc(C)nc1.Cc1cnc(C)nn1.Cc1nc2sc(C)nc2s1
• InChI: InChI=1S/C10H10O.C10H10S.C9H9NS.C8H8S2.2C7H7NS2.C7H9N.C6H6N2S2.C6H8N2.C6H8O.C6H8S.C5H7N3/c2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-3-7-8(9-5)4-6(2)10-7;1-4-3-6-7(9-4)8-5(2)10-6;1-4-3-6-7(9-4)10-5(2)8-6;1-6-3-4-7(2)8-5-6;1-3-7-5-6(9-3)8-4(2)10-5;1-5-3-7-6(2)8-4-5;2*1-5-3-4-6(2)7-5;1-4-3-6-5(2)8-7-4/h2*3-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3;2*3H,1-2H3;3-5H,1-2H3;1-2H3;3-4H,1-2H3;2*3-4H,1-2H3;3H,1-2H3
• InChIKey: MIYWDWSTGQWJQT-UHFFFAOYSA-N
• XLogP: 28.92
• TPSA: 168.07 Ų
• H-Bond Acceptors: 24
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.54
LogP ≤ 5	28.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine?

The IUPAC name of 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine (CID 159580598) is 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine.

What is the SMILES notation for 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine?

The canonical SMILES for 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine is Cc1cc2nc(C)sc2s1.Cc1cc2sc(C)cc2s1.Cc1cc2sc(C)nc2s1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)sc2c1.Cc1cnc(C)nc1.Cc1cnc(C)nn1.Cc1nc2sc(C)nc2s1.

What is the InChIKey of 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine?

The InChIKey is MIYWDWSTGQWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C10H10S.C9H9NS.C8H8S2.2C7H7NS2.C7H9N.C6H6N2S2.C6H8N2.C6H8O.C6H8S.C5H7N3/c2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-3-7-8(9-5)4-6(2)10-7;1-4-3-6-7(9-4)8-5(2)10-6;1-4-3-6-7(9-4)10-5(2)8-6;1-6-3-4-7(2)8-5-6;1-3-7-5-6(9-3)8-4(2)10-5;1-5-3-7-6(2)8-4-5;2*1-5-3-4-6(2)7-5;1-4-3-6-5(2)8-7-4/h2*3-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3;2*3H,1-2H3;3-5H,1-2H3;1-2H3;3-4H,1-2H3;2*3-4H,1-2H3;3H,1-2H3.

What are the key properties of 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine?

2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine has a molecular weight of 1681.54 g/mol, XLogP of 28.92, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1-benzothiophene;2,5-dimethylfuran;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthieno[2,3-d][1,3]thiazole;2,5-dimethylthieno[3,2-d][1,3]thiazole;2,5-dimethylthiophene;3,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 159580598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).