2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene

C81H101N5O3S — CID 159235306

About 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene

2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene (PubChem CID 159235306) has the molecular formula C81H101N5O3S and a molecular weight of 1224.80 g/mol. Its IUPAC name is 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene.

Molecular Properties

• Compound Name: 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene
• PubChem CID: 159235306
• Molecular Formula: C81H101N5O3S
• Molecular Weight: 1224.80 g/mol
• Exact Mass: 1223.76
• IUPAC Name: 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene
• SMILES: CC1CC(C)C1.CCC1CC(C)C1.Cc1ccc(C)cc1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(C)coc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CN(C)C(=O)C2.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)cc2c1
• InChI: InChI=1S/C11H13NO.C10H12N2.C10H11N.2C10H10O.C9H9NS.C8H10.C7H14.C6H12/c1-8-3-4-9-6-11(13)12(2)7-10(9)5-8;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-9-8(2)6-11-10(9)5-7;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-3-5-8(2)6-4-7;1-3-7-4-6(2)5-7;1-5-3-6(2)4-5/h3-5H,6-7H2,1-2H3;4-6H,1-3H3;3-6,11H,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: KTJYPBUZHAHGCO-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.80
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene?

The IUPAC name of 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene (CID 159235306) is 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene.

What is the SMILES notation for 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene?

The canonical SMILES for 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene is CC1CC(C)C1.CCC1CC(C)C1.Cc1ccc(C)cc1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(C)coc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CN(C)C(=O)C2.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)cc2c1.

What is the InChIKey of 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene?

The InChIKey is KTJYPBUZHAHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H12N2.C10H11N.2C10H10O.C9H9NS.C8H10.C7H14.C6H12/c1-8-3-4-9-6-11(13)12(2)7-10(9)5-8;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-9-8(2)6-11-10(9)5-7;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-3-5-8(2)6-4-7;1-3-7-4-6(2)5-7;1-5-3-6(2)4-5/h3-5H,6-7H2,1-2H3;4-6H,1-3H3;3-6,11H,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene?

2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene has a molecular weight of 1224.80 g/mol, XLogP of 22.30, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,3-dimethylcyclobutane;2,7-dimethyl-1,4-dihydroisoquinolin-3-one;3,6-dimethyl-1H-indole;1-ethyl-3-methylcyclobutane;1,3,6-trimethylindazole;1,4-xylene is sourced from PubChem (CID 159235306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).