1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)

C46H65NO5S — CID 157052254

IUPAC1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H8O2.C8H6O.C7H5NS.C7H6O2.4C4H10/c1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;4*1-4(2)3/h1-4H,5-6H2;1-6H;1-5H;1-4H,5H2;4*4H,1-3H3
InChIKeyAAIPMMUYJJQQHO-UHFFFAOYSA-N
MW744.10 g/mol
LogP14.25
Rot. Bonds

About 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)

1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane) (PubChem CID 157052254) has the molecular formula C46H65NO5S and a molecular weight of 744.10 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane).

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
PubChem CID157052254
Molecular FormulaC46H65NO5S
Molecular Weight744.10 g/mol
Exact Mass743.46
IUPAC Name1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H8O2.C8H6O.C7H5NS.C7H6O2.4C4H10/c1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;4*1-4(2)3/h1-4H,5-6H2;1-6H;1-5H;1-4H,5H2;4*4H,1-3H3
InChIKeyAAIPMMUYJJQQHO-UHFFFAOYSA-N
XLogP14.25
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.10
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;quinoline
CID 158584401
1,3-benzothiazole;propane-2-thiol
CID 175220020
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
CID 159112164
octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1,3-benzothiazole;2H-chromene;zinc
CID 174554899
calcium;1,3-benzothiazole;hydride
CID 174565212
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;ethane;1H-indazole;quinoline
CID 160876829

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane) (CID 157052254) is 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane).
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane) is CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)?
The InChIKey is AAIPMMUYJJQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C8H6O.C7H5NS.C7H6O2.4C4H10/c1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;4*1-4(2)3/h1-4H,5-6H2;1-6H;1-5H;1-4H,5H2;4*4H,1-3H3.
What are the key properties of 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)?
1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane) has a molecular weight of 744.10 g/mol, XLogP of 14.25, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane) is sourced from PubChem (CID 157052254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).