1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline

C143H144N2O24S14 — CID 157269755

About 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline (PubChem CID 157269755) has the molecular formula C143H144N2O24S14 and a molecular weight of 2723.65 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
• PubChem CID: 157269755
• Molecular Formula: C143H144N2O24S14
• Molecular Weight: 2723.65 g/mol
• Exact Mass: 2720.62
• IUPAC Name: 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
• SMILES: O=S1(=O)CCCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.O=S1CCCc2ccccc21.O=S1CCc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
• InChI: InChI=1S/C9H11N.C9H10O2S.C9H10OS.C9H10O.C9H10S.C8H9N.2C8H8O2S.C8H8O2.C8H8OS.C8H8O.C8H8S.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-6-9-8(4-1)5-3-7-10-9;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;9-11(10)6-5-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;9-10-6-5-7-3-1-2-4-8(7)10;2*1-2-4-8-7(3-1)5-6-9-8;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2
• InChIKey: AYKAHJYYYNYNKX-UHFFFAOYSA-N
• XLogP: 29.02
• TPSA: 363.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.65
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline (CID 157269755) is 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline is O=S1(=O)CCCc2ccccc21.O=S1(=O)CCc2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1(=O)Cc2ccccc2C1.O=S1CCCc2ccccc21.O=S1CCc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.

What is the InChIKey of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The InChIKey is AYKAHJYYYNYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H10O2S.C9H10OS.C9H10O.C9H10S.C8H9N.2C8H8O2S.C8H8O2.C8H8OS.C8H8O.C8H8S.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6O2.C7H6OS.C7H6S2/c1-2-6-9-8(4-1)5-3-7-10-9;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;9-11(10)5-7-3-1-2-4-8(7)6-11;9-11(10)6-5-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;9-10-6-5-7-3-1-2-4-8(7)10;2*1-2-4-8-7(3-1)5-6-9-8;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;3*1-2-4-7-6(3-1)8-5-9-7/h1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;3*1-4H,5H2.

What are the key properties of 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline has a molecular weight of 2723.65 g/mol, XLogP of 29.02, 0 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157269755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).