1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole

C86H79NO9S7 — CID 158888777

About 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole

1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole (PubChem CID 158888777) has the molecular formula C86H79NO9S7 and a molecular weight of 1495.04 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole
• PubChem CID: 158888777
• Molecular Formula: C86H79NO9S7
• Molecular Weight: 1495.04 g/mol
• Exact Mass: 1493.38
• IUPAC Name: 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole
• SMILES: c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C9H10O.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.C7H6O2.C7H6OS.C7H6S2/c1-2-6-9-8(4-1)5-3-7-10-9;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;3*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6H,3,5,7H2;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;3*1-4H,5H2
• InChIKey: JDYNPKZHQMCJKA-UHFFFAOYSA-N
• XLogP: 24.03
• TPSA: 102.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.04
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole?

The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole (CID 158888777) is 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole.

What is the SMILES notation for 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole?

The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole?

The InChIKey is JDYNPKZHQMCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.C7H6O2.C7H6OS.C7H6S2/c1-2-6-9-8(4-1)5-3-7-10-9;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;3*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6H,3,5,7H2;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;3*1-4H,5H2.

What are the key properties of 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole?

1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole has a molecular weight of 1495.04 g/mol, XLogP of 24.03, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;1H-indole is sourced from PubChem (CID 158888777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).