1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane

C160H216Cl2F3N7O6SSi — CID 158982595

IUPAC1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane
SMILESC/C(=C(\F)C(C)(C)C)c1ccc(C#N)cc1.CC(C)(C)C#CC1CCCCC1.CC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cccc(C#N)c1.CC(C)C#CCc1ccccc1.CC(C)C#C[Si](C)(C)C.CC(C)c1ccc(C(C)(C)O)cc1.COc1ccc(F)cc1C(C)C.Cc1c(Cl)cccc1C(C)C.Cc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C19H21NO2S.C14H16FN.C12H16O.C12H18O.C12H20.C12H14.C11H15NO.C11H13N.C10H12ClF.C10H13Cl.C10H13FO.C10H15N.C9H14N2.C8H16Si/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2)7-6-10-12-8-4-3-5-9-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-10(2,3)7-4-5-9(12)8(11)6-7;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2)6-7-9(3,4)5/h4-13H,14H2,1-3H3;5-8H,1-4H3;4-7,11H,8H2,1-3H3;5-9,13H,1-4H3;11H,4-8H2,1-3H3;3-5,8-9,11H,10H2,1-2H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,10,11);8H,1-5H3/b;13-10+;;;;;;;;;;;;
InChIKeyJPEPTLWEHMHEEJ-ZRZRUPBFSA-N
MW2521.58 g/mol
LogP43.82
Rot. Bonds11

About 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane

1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane (PubChem CID 158982595) has the molecular formula C160H216Cl2F3N7O6SSi and a molecular weight of 2521.58 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane.

Molecular Properties

Compound Name1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane
PubChem CID158982595
Molecular FormulaC160H216Cl2F3N7O6SSi
Molecular Weight2521.58 g/mol
Exact Mass2518.56
IUPAC Name1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane
SMILESC/C(=C(\F)C(C)(C)C)c1ccc(C#N)cc1.CC(C)(C)C#CC1CCCCC1.CC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cccc(C#N)c1.CC(C)C#CCc1ccccc1.CC(C)C#C[Si](C)(C)C.CC(C)c1ccc(C(C)(C)O)cc1.COc1ccc(F)cc1C(C)C.Cc1c(Cl)cccc1C(C)C.Cc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C19H21NO2S.C14H16FN.C12H16O.C12H18O.C12H20.C12H14.C11H15NO.C11H13N.C10H12ClF.C10H13Cl.C10H13FO.C10H15N.C9H14N2.C8H16Si/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2)7-6-10-12-8-4-3-5-9-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-10(2,3)7-4-5-9(12)8(11)6-7;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2)6-7-9(3,4)5/h4-13H,14H2,1-3H3;5-8H,1-4H3;4-7,11H,8H2,1-3H3;5-9,13H,1-4H3;11H,4-8H2,1-3H3;3-5,8-9,11H,10H2,1-2H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,10,11);8H,1-5H3/b;13-10+;;;;;;;;;;;;
InChIKeyJPEPTLWEHMHEEJ-ZRZRUPBFSA-N
XLogP43.82
TPSA220.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002521.58
LogP ≤ 543.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane?
The IUPAC name of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane (CID 158982595) is 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane.
What is the SMILES notation for 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane?
The canonical SMILES for 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane is C/C(=C(\F)C(C)(C)C)c1ccc(C#N)cc1.CC(C)(C)C#CC1CCCCC1.CC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cccc(C#N)c1.CC(C)C#CCc1ccccc1.CC(C)C#C[Si](C)(C)C.CC(C)c1ccc(C(C)(C)O)cc1.COc1ccc(F)cc1C(C)C.Cc1c(Cl)cccc1C(C)C.Cc1cc(C(C)(C)C)ccn1.
What is the InChIKey of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane?
The InChIKey is JPEPTLWEHMHEEJ-ZRZRUPBFSA-N. The full InChI is InChI=1S/C19H21NO2S.C14H16FN.C12H16O.C12H18O.C12H20.C12H14.C11H15NO.C11H13N.C10H12ClF.C10H13Cl.C10H13FO.C10H15N.C9H14N2.C8H16Si/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2)7-6-10-12-8-4-3-5-9-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-10(2,3)7-4-5-9(12)8(11)6-7;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2)6-7-9(3,4)5/h4-13H,14H2,1-3H3;5-8H,1-4H3;4-7,11H,8H2,1-3H3;5-9,13H,1-4H3;11H,4-8H2,1-3H3;3-5,8-9,11H,10H2,1-2H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,10,11);8H,1-5H3/b;13-10+;;;;;;;;;;;;.
What are the key properties of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane?
1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane has a molecular weight of 2521.58 g/mol, XLogP of 43.82, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;3-tert-butylbenzonitrile;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane is sourced from PubChem (CID 158982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).