3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)

C169H228FN8O13S3- — CID 158227266

About 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)

3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide) (PubChem CID 158227266) has the molecular formula C169H228FN8O13S3- and a molecular weight of 2694.92 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)
• PubChem CID: 158227266
• Molecular Formula: C169H228FN8O13S3-
• Molecular Weight: 2694.92 g/mol
• Exact Mass: 2692.66
• IUPAC Name: 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)
• SMILES: CC(C)(C)Cc1ccc(NS(=O)[O-])cc1.CC(C)(C)Cc1ccc2[nH]ncc2c1.CC(C)(C)Cc1coc2ccccc12.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccc(C(N)=O)cc1.CC(C)Cc1ccc2c(c1)OCO2.CC(C)Cc1ccc2nc[nH]c2c1.CC(C)Cc1ccc2occc2c1.CC(C)Cc1ccco1.Cc1ccc(C(O)C(C)C)cc1.Cc1ccc(CC(C)(C)C)c(F)c1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)(C)C)c1.O=S=O.O=S=O.[C-]#[N+]c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C13H16O.C12H17F.C12H16N2.C12H15N.C12H14O.C12H18.C11H14N2.C11H17NO2S.C11H15NO.C11H13N.C11H14O2.C11H16O.2C11H16.C8H12O.2O2S/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;1-9-5-6-10(11(13)7-9)8-12(2,3)4;1-12(2,3)7-9-4-5-11-10(6-9)8-13-14-11;1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;1-10-6-5-7-11(8-10)9-12(2,3)4;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10;1-11(2,3)8-9-4-6-10(7-5-9)12-15(13)14;1-8(2)7-9-3-5-10(6-4-9)11(12)13;1-9(2)8-10-4-6-11(12-3)7-5-10;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10;1-8(2)11(12)10-6-4-9(3)5-7-10;2*1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)6-8-4-3-5-9-8;2*1-3-2/h4-7,9H,8H2,1-3H3;5-7H,8H2,1-4H3;4-6,8H,7H2,1-3H3,(H,13,14);3-6,8-9,13H,7H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-8H,9H2,1-4H3;3-4,6-8H,5H2,1-2H3,(H,12,13);4-7,12H,8H2,1-3H3,(H,13,14);3-6,8H,7H2,1-2H3,(H2,12,13);4-7,9H,8H2,1-2H3;3-4,6,8H,5,7H2,1-2H3;4-8,11-12H,1-3H3;2*4-7,9H,8H2,1-3H3;3-5,7H,6H2,1-2H3;;/p-1
• InChIKey: GOXRASILOJWWGC-UHFFFAOYSA-M
• XLogP: 44.96
• TPSA: 319.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2694.92
LogP ≤ 5	44.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)?

The IUPAC name of 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide) (CID 158227266) is 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide).

What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)?

The canonical SMILES for 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide) is CC(C)(C)Cc1ccc(NS(=O)[O-])cc1.CC(C)(C)Cc1ccc2[nH]ncc2c1.CC(C)(C)Cc1coc2ccccc12.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccc(C(N)=O)cc1.CC(C)Cc1ccc2c(c1)OCO2.CC(C)Cc1ccc2nc[nH]c2c1.CC(C)Cc1ccc2occc2c1.CC(C)Cc1ccco1.Cc1ccc(C(O)C(C)C)cc1.Cc1ccc(CC(C)(C)C)c(F)c1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)(C)C)c1.O=S=O.O=S=O.[C-]#[N+]c1ccc(CC(C)C)cc1.

What is the InChIKey of 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)?

The InChIKey is GOXRASILOJWWGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O.C12H17F.C12H16N2.C12H15N.C12H14O.C12H18.C11H14N2.C11H17NO2S.C11H15NO.C11H13N.C11H14O2.C11H16O.2C11H16.C8H12O.2O2S/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;1-9-5-6-10(11(13)7-9)8-12(2,3)4;1-12(2,3)7-9-4-5-11-10(6-9)8-13-14-11;1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;1-10-6-5-7-11(8-10)9-12(2,3)4;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10;1-11(2,3)8-9-4-6-10(7-5-9)12-15(13)14;1-8(2)7-9-3-5-10(6-4-9)11(12)13;1-9(2)8-10-4-6-11(12-3)7-5-10;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10;1-8(2)11(12)10-6-4-9(3)5-7-10;2*1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)6-8-4-3-5-9-8;2*1-3-2/h4-7,9H,8H2,1-3H3;5-7H,8H2,1-4H3;4-6,8H,7H2,1-3H3,(H,13,14);3-6,8-9,13H,7H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-8H,9H2,1-4H3;3-4,6-8H,5H2,1-2H3,(H,12,13);4-7,12H,8H2,1-3H3,(H,13,14);3-6,8H,7H2,1-2H3,(H2,12,13);4-7,9H,8H2,1-2H3;3-4,6,8H,5,7H2,1-2H3;4-8,11-12H,1-3H3;2*4-7,9H,8H2,1-3H3;3-5,7H,6H2,1-2H3;;/p-1.

What are the key properties of 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide)?

3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide) has a molecular weight of 2694.92 g/mol, XLogP of 44.96, 28 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)-1-benzofuran;1-(2,2-dimethylpropyl)-2-fluoro-4-methylbenzene;5-(2,2-dimethylpropyl)-1H-indazole;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-(sulfinatoamino)benzene;1-isocyano-4-(2-methylpropyl)benzene;2-methyl-1-(4-methylphenyl)propan-1-ol;bis(1-methyl-4-(2-methylpropyl)benzene);4-(2-methylpropyl)benzamide;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;2-(2-methylpropyl)furan;3-(2-methylpropyl)-1H-indole;bis(sulfur dioxide) is sourced from PubChem (CID 158227266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).