5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane

C48H63N3O4S — CID 159911915

IUPAC5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane
SMILESC.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2nccnc2c1.Cc1nc2cc(C(C)(C)C)ccc2s1
InChIInChI=1S/C12H14N2.C12H15NS.C12H16O2.C11H14O2.CH4/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;/h4-8H,1-3H3;5-7H,1-4H3;4-5,8H,6-7H2,1-3H3;4-6H,7H2,1-3H3;1H4
InChIKeyNXGYLWRPJWBZGG-UHFFFAOYSA-N
MW778.12 g/mol
LogP12.93
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane (PubChem CID 159911915) has the molecular formula C48H63N3O4S and a molecular weight of 778.12 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane
PubChem CID159911915
Molecular FormulaC48H63N3O4S
Molecular Weight778.12 g/mol
Exact Mass777.45
IUPAC Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane
SMILESC.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2nccnc2c1.Cc1nc2cc(C(C)(C)C)ccc2s1
InChIInChI=1S/C12H14N2.C12H15NS.C12H16O2.C11H14O2.CH4/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;/h4-8H,1-3H3;5-7H,1-4H3;4-5,8H,6-7H2,1-3H3;4-6H,7H2,1-3H3;1H4
InChIKeyNXGYLWRPJWBZGG-UHFFFAOYSA-N
XLogP12.93
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.12
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane (CID 159911915) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane is C.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2nccnc2c1.Cc1nc2cc(C(C)(C)C)ccc2s1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane?
The InChIKey is NXGYLWRPJWBZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C12H15NS.C12H16O2.C11H14O2.CH4/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;/h4-8H,1-3H3;5-7H,1-4H3;4-5,8H,6-7H2,1-3H3;4-6H,7H2,1-3H3;1H4.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane?
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane has a molecular weight of 778.12 g/mol, XLogP of 12.93, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;6-tert-butylquinoxaline;methane is sourced from PubChem (CID 159911915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).