5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene

C158H225N7O12S4 — CID 163792509

IUPAC5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C14H16.C12H17NO.C12H16O2.C11H17NO2S.C11H16O2S.C11H14O2.C11H16.3C8H13N.2C8H12O.C8H12S.C7H11NO.C7H11NS/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)9-5-7-10(8-6-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7;2*1-7(2,3)6-8-4-5-9-6/h2*4-10H,1-3H3;5-8H,1-4H3,(H,13,14);4-5,8H,6-7H2,1-3H3;5-8,12H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4,6H,5H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;3*4-6H,1-3H3;2*4-5H,1-3H3
InChIKeyMYACNZQIFOXFED-UHFFFAOYSA-N
MW2542.84 g/mol
LogP43.81
Rot. Bonds4

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene (PubChem CID 163792509) has the molecular formula C158H225N7O12S4 and a molecular weight of 2542.84 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene
PubChem CID163792509
Molecular FormulaC158H225N7O12S4
Molecular Weight2542.84 g/mol
Exact Mass2540.61
IUPAC Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C14H16.C12H17NO.C12H16O2.C11H17NO2S.C11H16O2S.C11H14O2.C11H16.3C8H13N.2C8H12O.C8H12S.C7H11NO.C7H11NS/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)9-5-7-10(8-6-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7;2*1-7(2,3)6-8-4-5-9-6/h2*4-10H,1-3H3;5-8H,1-4H3,(H,13,14);4-5,8H,6-7H2,1-3H3;5-8,12H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4,6H,5H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;3*4-6H,1-3H3;2*4-5H,1-3H3
InChIKeyMYACNZQIFOXFED-UHFFFAOYSA-N
XLogP43.81
TPSA248.61 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002542.84
LogP ≤ 543.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene (CID 163792509) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene is CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
The InChIKey is MYACNZQIFOXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.C12H17NO.C12H16O2.C11H17NO2S.C11H16O2S.C11H14O2.C11H16.3C8H13N.2C8H12O.C8H12S.C7H11NO.C7H11NS/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)9-5-7-10(8-6-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7;2*1-7(2,3)6-8-4-5-9-6/h2*4-10H,1-3H3;5-8H,1-4H3,(H,13,14);4-5,8H,6-7H2,1-3H3;5-8,12H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4,6H,5H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;3*4-6H,1-3H3;2*4-5H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene?
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene has a molecular weight of 2542.84 g/mol, XLogP of 43.81, 4 rotatable bonds, 2 hydrogen bond donors, and 19 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;bis(2-tert-butylfuran);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;N-(4-tert-butylphenyl)methanesulfonamide;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene is sourced from PubChem (CID 163792509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).