bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane

C62H58N2O10S — CID 161034702

IUPACbis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane
SMILESC.O=c1oc2ccccc2o1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10O.C8H9N.C8H8O.C8H6O.C7H5NS.C7H4O3.2C7H6O2.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8-7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7;/h1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H;2*1-4H,5H2;1H4
InChIKeyUACGDVKLGBZFMG-UHFFFAOYSA-N
MW1023.22 g/mol
LogP14.87
Rot. Bonds

About bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane

bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane (PubChem CID 161034702) has the molecular formula C62H58N2O10S and a molecular weight of 1023.22 g/mol. Its IUPAC name is bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane.

Molecular Properties

Compound Namebis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane
PubChem CID161034702
Molecular FormulaC62H58N2O10S
Molecular Weight1023.22 g/mol
Exact Mass1022.38
IUPAC Namebis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane
SMILESC.O=c1oc2ccccc2o1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
InChIInChI=1S/C9H10O.C8H9N.C8H8O.C8H6O.C7H5NS.C7H4O3.2C7H6O2.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8-7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7;/h1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H;2*1-4H,5H2;1H4
InChIKeyUACGDVKLGBZFMG-UHFFFAOYSA-N
XLogP14.87
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.22
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane?
The IUPAC name of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane (CID 161034702) is bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane.
What is the SMILES notation for bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane?
The canonical SMILES for bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane is C.O=c1oc2ccccc2o1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1.
What is the InChIKey of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane?
The InChIKey is UACGDVKLGBZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C8H9N.C8H8O.C8H6O.C7H5NS.C7H4O3.2C7H6O2.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8-7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7;/h1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H;2*1-4H,5H2;1H4.
What are the key properties of bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane?
bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane has a molecular weight of 1023.22 g/mol, XLogP of 14.87, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzodioxole);1,3-benzodioxol-2-one;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;methane is sourced from PubChem (CID 161034702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).