1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)

C116H169N7O7S3 — CID 161180897

About 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)

1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane) (PubChem CID 161180897) has the molecular formula C116H169N7O7S3 and a molecular weight of 1869.87 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane).

Molecular Properties

• Compound Name: 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)
• PubChem CID: 161180897
• Molecular Formula: C116H169N7O7S3
• Molecular Weight: 1869.87 g/mol
• Exact Mass: 1868.22
• IUPAC Name: 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)
• SMILES: C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)NCN2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H8N2.C7H5NO2.C7H4O2S.C6H4N2O.10C4H10.CH4/c6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;10*1-4(2)3;/h1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-4,8-9H,5H2;1-4H,(H,8,9);1-4H;1-4H;10*4H,1-3H3;1H4
• InChIKey: USLAYYMNHFBECW-UHFFFAOYSA-N
• XLogP: 36.05
• TPSA: 189.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.87
LogP ≤ 5	36.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)?

The IUPAC name of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane) (CID 161180897) is 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane).

What is the SMILES notation for 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)?

The canonical SMILES for 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane) is C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)NCN2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)?

The InChIKey is USLAYYMNHFBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H8N2.C7H5NO2.C7H4O2S.C6H4N2O.10C4H10.CH4/c6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;10*1-4(2)3;/h1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-4,8-9H,5H2;1-4H,(H,8,9);1-4H;1-4H;10*4H,1-3H3;1H4.

What are the key properties of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane)?

1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane) has a molecular weight of 1869.87 g/mol, XLogP of 36.05, 0 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;methane;decakis(2-methylpropane) is sourced from PubChem (CID 161180897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).