2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline

C73H82N8O6S2 — CID 159123313

About 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline

2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline (PubChem CID 159123313) has the molecular formula C73H82N8O6S2 and a molecular weight of 1231.64 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline.

Molecular Properties

• Compound Name: 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline
• PubChem CID: 159123313
• Molecular Formula: C73H82N8O6S2
• Molecular Weight: 1231.64 g/mol
• Exact Mass: 1230.58
• IUPAC Name: 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline
• SMILES: CC.CC.CC.CC1(C)Oc2ccccc2O1.Cc1ccc2c(c1)OCCO2.Cc1ccc2nccnc2c1.Cc1ccc2nonc2c1.Cc1ccc2nsnc2c1.Cc1ccc2sc(C)nc2c1.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1
• InChI: InChI=1S/C9H8N2.C9H9NS.C9H7N.2C9H10O2.C8H8O.C7H6N2O.C7H6N2S.3C2H6/c1-7-2-3-8-9(6-7)11-5-4-10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2)10-7-5-3-4-6-8(7)11-9;1-7-2-3-8-9(6-7)11-5-4-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-5-2-3-6-7(4-5)9-10-8-6;3*1-2/h2-6H,1H3;3-5H,1-2H3;1-7H;3-6H,1-2H3;2-3,6H,4-5H2,1H3;1-4H,5-6H2;2*2-4H,1H3;3*1-2H3
• InChIKey: KFYVSZONBDKTOG-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 162.41 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.64
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline?

The IUPAC name of 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline (CID 159123313) is 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline.

What is the SMILES notation for 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline?

The canonical SMILES for 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline is CC.CC.CC.CC1(C)Oc2ccccc2O1.Cc1ccc2c(c1)OCCO2.Cc1ccc2nccnc2c1.Cc1ccc2nonc2c1.Cc1ccc2nsnc2c1.Cc1ccc2sc(C)nc2c1.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.

What is the InChIKey of 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline?

The InChIKey is KFYVSZONBDKTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C9H9NS.C9H7N.2C9H10O2.C8H8O.C7H6N2O.C7H6N2S.3C2H6/c1-7-2-3-8-9(6-7)11-5-4-10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2)10-7-5-3-4-6-8(7)11-9;1-7-2-3-8-9(6-7)11-5-4-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-5-2-3-6-7(4-5)9-10-8-6;3*1-2/h2-6H,1H3;3-5H,1-2H3;1-7H;3-6H,1-2H3;2-3,6H,4-5H2,1H3;1-4H,5-6H2;2*2-4H,1H3;3*1-2H3.

What are the key properties of 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline?

2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline has a molecular weight of 1231.64 g/mol, XLogP of 19.28, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;2,5-dimethyl-1,3-benzothiazole;ethane;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylquinoxaline;quinoline is sourced from PubChem (CID 159123313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).