1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)

C45H68N4O4S — CID 159341501

IUPAC1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)
SMILESC.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCO2.c1ccc2nonc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H5NO.C7H5NS.C7H6O2.C6H4N2O.4C4H10.2CH4/c3*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;4*1-4(2)3;;/h2*1-5H;1-4H,5H2;1-4H;4*4H,1-3H3;2*1H4
InChIKeyLGEUBHWRGJGDTH-UHFFFAOYSA-N
MW761.13 g/mol
LogP14.68
Rot. Bonds

About 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)

1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane) (PubChem CID 159341501) has the molecular formula C45H68N4O4S and a molecular weight of 761.13 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane).

Molecular Properties

Compound Name1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)
PubChem CID159341501
Molecular FormulaC45H68N4O4S
Molecular Weight761.13 g/mol
Exact Mass760.50
IUPAC Name1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)
SMILESC.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCO2.c1ccc2nonc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H5NO.C7H5NS.C7H6O2.C6H4N2O.4C4H10.2CH4/c3*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;4*1-4(2)3;;/h2*1-5H;1-4H,5H2;1-4H;4*4H,1-3H3;2*1H4
InChIKeyLGEUBHWRGJGDTH-UHFFFAOYSA-N
XLogP14.68
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.13
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane) 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 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)?
The IUPAC name of 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane) (CID 159341501) is 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane).
What is the SMILES notation for 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)?
The canonical SMILES for 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane) is C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCO2.c1ccc2nonc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)?
The InChIKey is LGEUBHWRGJGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C7H5NS.C7H6O2.C6H4N2O.4C4H10.2CH4/c3*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;4*1-4(2)3;;/h2*1-5H;1-4H,5H2;1-4H;4*4H,1-3H3;2*1H4.
What are the key properties of 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane)?
1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane) has a molecular weight of 761.13 g/mol, XLogP of 14.68, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;methane;tetrakis(2-methylpropane) is sourced from PubChem (CID 159341501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).