1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)

C110H99N5O9S7 — CID 157448106

About 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)

1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole) (PubChem CID 157448106) has the molecular formula C110H99N5O9S7 and a molecular weight of 1859.50 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole).

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)
• PubChem CID: 157448106
• Molecular Formula: C110H99N5O9S7
• Molecular Weight: 1859.50 g/mol
• Exact Mass: 1857.55
• IUPAC Name: 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)
• SMILES: c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C9H10O.C9H10S.2C8H7N.C8H8O2.C8H8OS.2C8H6O.C8H8S2.C8H6S.C7H6N2.C7H5NO.C7H6O2.C7H6S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6H,3,5,7H2;2*1-6,9H;2*1-4H,5-6H2;2*1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;2*1-4H,5H2
• InChIKey: BSLSQZIZNKUPPV-UHFFFAOYSA-N
• XLogP: 31.00
• TPSA: 167.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.50
LogP ≤ 5	31.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)?

The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole) (CID 157448106) is 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole).

What is the SMILES notation for 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)?

The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole) is c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)?

The InChIKey is BSLSQZIZNKUPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10S.2C8H7N.C8H8O2.C8H8OS.2C8H6O.C8H8S2.C8H6S.C7H6N2.C7H5NO.C7H6O2.C7H6S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6H,3,5,7H2;2*1-6,9H;2*1-4H,5-6H2;2*1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;2*1-4H,5H2.

What are the key properties of 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)?

1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole) has a molecular weight of 1859.50 g/mol, XLogP of 31.00, 0 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole) is sourced from PubChem (CID 157448106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).