1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole

C61H54N2O5S4 — CID 159028879

IUPAC1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H9N.C8H7N.C8H8O.C8H6O.C8H6S.C7H6O2.C7H6OS.C7H6S2/c5*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;3*1-4H,5H2
InChIKeyJUPUJNCKVMVOCR-UHFFFAOYSA-N
MW1023.38 g/mol
LogP17.16
Rot. Bonds

About 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole

1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole (PubChem CID 159028879) has the molecular formula C61H54N2O5S4 and a molecular weight of 1023.38 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole
PubChem CID159028879
Molecular FormulaC61H54N2O5S4
Molecular Weight1023.38 g/mol
Exact Mass1022.29
IUPAC Name1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H9N.C8H7N.C8H8O.C8H6O.C8H6S.C7H6O2.C7H6OS.C7H6S2/c5*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*1-6H;3*1-4H,5H2
InChIKeyJUPUJNCKVMVOCR-UHFFFAOYSA-N
XLogP17.16
TPSA77.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.38
LogP ≤ 517.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole with MolForge

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 157124936
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 157220917
2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 157228594
1,3-Benzodioxole;1-benzofuran;1-benzothiophene;cumene;dibenzofuran;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;isoquinoline;dodecakis(2-methylpropane);naphthalene;propan-2-ylcyclohexane;pyridine;quinoline;thiophene
CID 157267145
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-quinolin-4-one
CID 157296571
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
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
benzene;1-benzofuran;1-benzothiophene;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;1H-indene;1H-indole;isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
CID 157841517

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-benzofuran;2,3-dihydro-1H-indole;1H-indole?
The IUPAC name of 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole (CID 159028879) is 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;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-benzofuran;2,3-dihydro-1H-indole;1H-indole?
The canonical SMILES for 1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.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-benzofuran;2,3-dihydro-1H-indole;1H-indole?
The InChIKey is JUPUJNCKVMVOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C8H7N.C8H8O.C8H6O.C8H6S.C7H6O2.C7H6OS.C7H6S2/c5*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7/h1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;2*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-benzofuran;2,3-dihydro-1H-indole;1H-indole?
1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole has a molecular weight of 1023.38 g/mol, XLogP of 17.16, 0 rotatable bonds, 2 hydrogen bond donors, and 10 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-benzofuran;2,3-dihydro-1H-indole;1H-indole is sourced from PubChem (CID 159028879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).