1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)

C273H424N6O11S5 — CID 157270203

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene) (PubChem CID 157270203) has the molecular formula C273H424N6O11S5 and a molecular weight of 4126.76 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene).

Molecular Properties

• Compound Name: 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
• PubChem CID: 157270203
• Molecular Formula: C273H424N6O11S5
• Molecular Weight: 4126.76 g/mol
• Exact Mass: 4123.14
• IUPAC Name: 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)
• SMILES: C.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/3C10H12.C9H7N.2C9H10O.C9H10.C9H8.C8H6N2.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S.C8H6S.C7H5NO.C7H5NS.C7H6O2.C7H6OS.20C5H12.6CH4/c3*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;4*1-2-4-8-7(3-1)5-6-9-8;4*1-2-4-7-6(3-1)8-5-9-7;20*1-5(2,3)4;;;;;;/h3*1-2,5-6H,3-4,7-8H2;1-7H;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,6H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H;2*1-4H,5H2;20*1-4H3;6*1H4
• InChIKey: AYLFUSALWFQNPZ-UHFFFAOYSA-N
• XLogP: 87.41
• TPSA: 186.16 Ų
• H-Bond Acceptors: 22
• Heavy Atoms: 295
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4126.76
LogP ≤ 5	87.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)?

The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene) (CID 157270203) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene).

What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)?

The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene) is C.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)?

The InChIKey is AYLFUSALWFQNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H12.C9H7N.2C9H10O.C9H10.C9H8.C8H6N2.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S.C8H6S.C7H5NO.C7H5NS.C7H6O2.C7H6OS.20C5H12.6CH4/c3*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;4*1-2-4-8-7(3-1)5-6-9-8;4*1-2-4-7-6(3-1)8-5-9-7;20*1-5(2,3)4;;;;;;/h3*1-2,5-6H,3-4,7-8H2;1-7H;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,6H,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H;2*1-4H,5H2;20*1-4H3;6*1H4.

What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene)?

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene) has a molecular weight of 4126.76 g/mol, XLogP of 87.41, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;methane;quinoline;quinoxaline;tris(1,2,3,4-tetrahydronaphthalene) is sourced from PubChem (CID 157270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).