4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane

C51H73N3O4S — CID 159228673

IUPAC4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane
SMILESC.C.C.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.Cc1ccc(C(C)(C)C)c2nccnc12.Cc1nc2c(C(C)(C)C)cccc2s1
InChIInChI=1S/C13H16N2.C12H15NS.C12H16O2.C11H14O2.3CH4/c1-9-5-6-10(13(2,3)4)12-11(9)14-7-8-15-12;1-8-13-11-9(12(2,3)4)6-5-7-10(11)14-8;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;;;/h5-8H,1-4H3;5-7H,1-4H3;4-6H,7-8H2,1-3H3;4-6H,7H2,1-3H3;3*1H4
InChIKeyKSPRLCVBAVPUPY-UHFFFAOYSA-N
MW824.23 g/mol
LogP14.51
Rot. Bonds

About 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane

4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane (PubChem CID 159228673) has the molecular formula C51H73N3O4S and a molecular weight of 824.23 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane
PubChem CID159228673
Molecular FormulaC51H73N3O4S
Molecular Weight824.23 g/mol
Exact Mass823.53
IUPAC Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane
SMILESC.C.C.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.Cc1ccc(C(C)(C)C)c2nccnc12.Cc1nc2c(C(C)(C)C)cccc2s1
InChIInChI=1S/C13H16N2.C12H15NS.C12H16O2.C11H14O2.3CH4/c1-9-5-6-10(13(2,3)4)12-11(9)14-7-8-15-12;1-8-13-11-9(12(2,3)4)6-5-7-10(11)14-8;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;;;/h5-8H,1-4H3;5-7H,1-4H3;4-6H,7-8H2,1-3H3;4-6H,7H2,1-3H3;3*1H4
InChIKeyKSPRLCVBAVPUPY-UHFFFAOYSA-N
XLogP14.51
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.23
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane?
The IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane (CID 159228673) is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane.
What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane?
The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane is C.C.C.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1cccc2c1OCO2.Cc1ccc(C(C)(C)C)c2nccnc12.Cc1nc2c(C(C)(C)C)cccc2s1.
What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane?
The InChIKey is KSPRLCVBAVPUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C12H15NS.C12H16O2.C11H14O2.3CH4/c1-9-5-6-10(13(2,3)4)12-11(9)14-7-8-15-12;1-8-13-11-9(12(2,3)4)6-5-7-10(11)14-8;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;;;/h5-8H,1-4H3;5-7H,1-4H3;4-6H,7-8H2,1-3H3;4-6H,7H2,1-3H3;3*1H4.
What are the key properties of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane?
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane has a molecular weight of 824.23 g/mol, XLogP of 14.51, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-8-methylquinoxaline;methane is sourced from PubChem (CID 159228673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).