4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene

C264H395N7O13S5 — CID 157330479

About 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene

4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 157330479) has the molecular formula C264H395N7O13S5 and a molecular weight of 4035.43 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene
• PubChem CID: 157330479
• Molecular Formula: C264H395N7O13S5
• Molecular Weight: 4035.43 g/mol
• Exact Mass: 4031.91
• IUPAC Name: 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene
• SMILES: 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)CCCO2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C10H12.C9H7N.C9H11N.2C9H10O.C9H10.C9H8.C8H6N2.C8H7N.2C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S.C8H6S.C7H5NO.C7H5NS.C7H6O2.C7H6OS.20C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;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;1-2-4-8-7(3-1)5-9-6-10-8;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/h1-2,5-6H,3-4,7-8H2;1-7H;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,6H,5H2;3*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
• InChIKey: BFFOJVHBCZTCJN-UHFFFAOYSA-N
• XLogP: 81.10
• TPSA: 216.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4035.43
LogP ≤ 5	81.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene (CID 157330479) is 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene is 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)CCCO2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCS2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene?

The InChIKey is BFFOJVHBCZTCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H7N.C9H11N.2C9H10O.C9H10.C9H8.C8H6N2.C8H7N.2C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S.C8H6S.C7H5NO.C7H5NS.C7H6O2.C7H6OS.20C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;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;1-2-4-8-7(3-1)5-9-6-10-8;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/h1-2,5-6H,3-4,7-8H2;1-7H;1-4,10H,5-7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,6H,5H2;3*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.

What are the key properties of 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene?

4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 4035.43 g/mol, XLogP of 81.10, 0 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,3-benzodioxine;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;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;icosakis(2,2-dimethylpropane);1H-indene;3H-indole;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 157330479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).