1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one
C163H260N6O10S2 — CID 158848467
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(CC(C)(C)C)cc1.CC(C)(C)CCc1cccc(C(C)(C)C)c1.CC(C)(C)CCc1ccnc(C(C)(C)C)c1.CC(C)(C)Cc1cccc(C(C)(C)C)c1.CC(C)(C)Cc1ccnc(C(C)(C)C)c1.CC(C)(C)NC(=O)c1cc(OC(C)(C)C)ccn1.CC(C)(C)Oc1cccc(CS(=O)(=O)C(C)(C)C)c1.CC(C)(C)Oc1ccnc(CC(=O)C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(CS(=O)(=O)C(C)(C)C)c1.CC(C)(C)c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C17H26O.C16H26.C15H23NO2.C15H25N.C15H24O3S.C15H24O2S.C15H24.C14H22N2O2.C14H23N.C14H22.C13H21N/c1-16(2,3)11-13-7-9-14(10-8-13)15(18)12-17(4,5)6;1-15(2,3)11-10-13-8-7-9-14(12-13)16(4,5)6;1-14(2,3)13(17)10-11-9-12(7-8-16-11)18-15(4,5)6;1-14(2,3)9-7-12-8-10-16-13(11-12)15(4,5)6;1-14(2,3)18-13-9-7-8-12(10-13)11-19(16,17)15(4,5)6;1-14(2,3)13-9-7-8-12(10-13)11-18(16,17)15(4,5)6;1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;1-13(2,3)16-12(17)11-9-10(7-8-15-11)18-14(4,5)6;1-13(2,3)10-11-7-8-15-12(9-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6/h7-10H,11-12H2,1-6H3;7-9,12H,10-11H2,1-6H3;7-9H,10H2,1-6H3;8,10-11H,7,9H2,1-6H3;7-10H,11H2,1-6H3;7-10H,11H2,1-6H3;7-10H,11H2,1-6H3;7-9H,1-6H3,(H,16,17);7-9H,10H2,1-6H3;7-10H,1-6H3;7-9H,1-6H3
InChIKeyIZDHPBQJMBAVJM-UHFFFAOYSA-N
MW2528.04 g/mol
LogP44.19
Rot. Bonds19
About 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one
1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one (PubChem CID 158848467) has the molecular formula C163H260N6O10S2 and a molecular weight of 2528.04 g/mol. Its IUPAC name is 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one.
Molecular Properties
| Compound Name | 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one |
|---|---|
| PubChem CID | 158848467 |
| Molecular Formula | C163H260N6O10S2 |
| Molecular Weight | 2528.04 g/mol |
| Exact Mass | 2525.95 |
| IUPAC Name | 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one |
| SMILES | CC(C)(C)CC(=O)c1ccc(CC(C)(C)C)cc1.CC(C)(C)CCc1cccc(C(C)(C)C)c1.CC(C)(C)CCc1ccnc(C(C)(C)C)c1.CC(C)(C)Cc1cccc(C(C)(C)C)c1.CC(C)(C)Cc1ccnc(C(C)(C)C)c1.CC(C)(C)NC(=O)c1cc(OC(C)(C)C)ccn1.CC(C)(C)Oc1cccc(CS(=O)(=O)C(C)(C)C)c1.CC(C)(C)Oc1ccnc(CC(=O)C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(CS(=O)(=O)C(C)(C)C)c1.CC(C)(C)c1ccnc(C(C)(C)C)c1 |
| InChI | InChI=1S/C17H26O.C16H26.C15H23NO2.C15H25N.C15H24O3S.C15H24O2S.C15H24.C14H22N2O2.C14H23N.C14H22.C13H21N/c1-16(2,3)11-13-7-9-14(10-8-13)15(18)12-17(4,5)6;1-15(2,3)11-10-13-8-7-9-14(12-13)16(4,5)6;1-14(2,3)13(17)10-11-9-12(7-8-16-11)18-15(4,5)6;1-14(2,3)9-7-12-8-10-16-13(11-12)15(4,5)6;1-14(2,3)18-13-9-7-8-12(10-13)11-19(16,17)15(4,5)6;1-14(2,3)13-9-7-8-12(10-13)11-18(16,17)15(4,5)6;1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;1-13(2,3)16-12(17)11-9-10(7-8-15-11)18-14(4,5)6;1-13(2,3)10-11-7-8-15-12(9-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6/h7-10H,11-12H2,1-6H3;7-9,12H,10-11H2,1-6H3;7-9H,10H2,1-6H3;8,10-11H,7,9H2,1-6H3;7-10H,11H2,1-6H3;7-10H,11H2,1-6H3;7-10H,11H2,1-6H3;7-9H,1-6H3,(H,16,17);7-9H,10H2,1-6H3;7-10H,1-6H3;7-9H,1-6H3 |
| InChIKey | IZDHPBQJMBAVJM-UHFFFAOYSA-N |
| XLogP | 44.19 |
| TPSA | 223.66 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 181 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2528.04 |
| LogP ≤ 5 | 44.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one (CID 158848467) is 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(CC(C)(C)C)cc1.CC(C)(C)CCc1cccc(C(C)(C)C)c1.CC(C)(C)CCc1ccnc(C(C)(C)C)c1.CC(C)(C)Cc1cccc(C(C)(C)C)c1.CC(C)(C)Cc1ccnc(C(C)(C)C)c1.CC(C)(C)NC(=O)c1cc(OC(C)(C)C)ccn1.CC(C)(C)Oc1cccc(CS(=O)(=O)C(C)(C)C)c1.CC(C)(C)Oc1ccnc(CC(=O)C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(CS(=O)(=O)C(C)(C)C)c1.CC(C)(C)c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is IZDHPBQJMBAVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O.C16H26.C15H23NO2.C15H25N.C15H24O3S.C15H24O2S.C15H24.C14H22N2O2.C14H23N.C14H22.C13H21N/c1-16(2,3)11-13-7-9-14(10-8-13)15(18)12-17(4,5)6;1-15(2,3)11-10-13-8-7-9-14(12-13)16(4,5)6;1-14(2,3)13(17)10-11-9-12(7-8-16-11)18-15(4,5)6;1-14(2,3)9-7-12-8-10-16-13(11-12)15(4,5)6;1-14(2,3)18-13-9-7-8-12(10-13)11-19(16,17)15(4,5)6;1-14(2,3)13-9-7-8-12(10-13)11-18(16,17)15(4,5)6;1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;1-13(2,3)16-12(17)11-9-10(7-8-15-11)18-14(4,5)6;1-13(2,3)10-11-7-8-15-12(9-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6/h7-10H,11-12H2,1-6H3;7-9,12H,10-11H2,1-6H3;7-9H,10H2,1-6H3;8,10-11H,7,9H2,1-6H3;7-10H,11H2,1-6H3;7-10H,11H2,1-6H3;7-10H,11H2,1-6H3;7-9H,1-6H3,(H,16,17);7-9H,10H2,1-6H3;7-10H,1-6H3;7-9H,1-6H3.
What are the key properties of 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one?
1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 2528.04 g/mol, XLogP of 44.19, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(tert-butylsulfonylmethyl)benzene;1-tert-butyl-3-(3,3-dimethylbutyl)benzene;2-tert-butyl-4-(3,3-dimethylbutyl)pyridine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;2-tert-butyl-4-(2,2-dimethylpropyl)pyridine;N-tert-butyl-4-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide;1-(tert-butylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]benzene;1,3-ditert-butylbenzene;2,4-ditert-butylpyridine;3,3-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]butan-2-one;1-[4-(2,2-dimethylpropyl)phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 158848467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158848467 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.