1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
C154H190N13O9S2- — CID 158841384
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
SMILESCC(=O)Nc1ccc(/C=C/C(C)C)cc1.CC(C)/C=C/c1ccc(C#N)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)c1cc2ccccc2n1C(=O)OC(C)(C)C.CC(C)c1cc2ccccc2o1.CC(C)c1ccc2c(ccn2C(C)C)c1.CC(C)c1ccccc1OCc1ccccc1.CC(C)c1cnn(-c2ccccc2)c1.CC(C)c1cnn(-c2ccccn2)c1.CC(C)c1cnn(Cc2ccccc2)c1.Cc1ccc2c(C(C)C)cn(C)c2c1.Cc1cccc(/C=C/C(C)C)c1.O=S=O
InChIInChI=1S/C16H21NO2.C16H18O.C14H19N.C13H16N2.C13H17NO.C13H17N.C12H14N2.C12H13N.C12H16.C11H13N3.C11H15NO2S.C11H12O.O2S/c1-11(2)14-10-12-8-6-7-9-13(12)17(14)15(18)19-16(3,4)5;1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14;1-10(2)12-5-6-14-13(9-12)7-8-15(14)11(3)4;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-10(2)4-5-12-6-8-13(9-7-12)14-11(3)15;1-9(2)12-8-14(4)13-7-10(3)5-6-11(12)13;1-10(2)11-8-13-14(9-11)12-6-4-3-5-7-12;1-10(2)3-4-11-5-7-12(9-13)8-6-11;1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-3-2/h6-11H,1-5H3;3-11,13H,12H2,1-2H3;5-11H,1-4H3;3-8,10-11H,9H2,1-2H3;4-10H,1-3H3,(H,14,15);5-9H,1-4H3;3-10H,1-2H3;3-8,10H,1-2H3;4-10H,1-3H3;3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-8H,1-2H3;/p-1/b;;;;5-4+;;;4-3+;8-7+;;7-6+;;
InChIKeyGHOLEESIHRPMER-CVYYPTGQSA-M
MW2431.43 g/mol
LogP40.99
Rot. Bonds27
About 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide (PubChem CID 158841384) has the molecular formula C154H190N13O9S2- and a molecular weight of 2431.43 g/mol. Its IUPAC name is 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide.
Molecular Properties
| Compound Name | 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide |
|---|---|
| PubChem CID | 158841384 |
| Molecular Formula | C154H190N13O9S2- |
| Molecular Weight | 2431.43 g/mol |
| Exact Mass | 2429.43 |
| IUPAC Name | 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide |
| SMILES | CC(=O)Nc1ccc(/C=C/C(C)C)cc1.CC(C)/C=C/c1ccc(C#N)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)c1cc2ccccc2n1C(=O)OC(C)(C)C.CC(C)c1cc2ccccc2o1.CC(C)c1ccc2c(ccn2C(C)C)c1.CC(C)c1ccccc1OCc1ccccc1.CC(C)c1cnn(-c2ccccc2)c1.CC(C)c1cnn(-c2ccccn2)c1.CC(C)c1cnn(Cc2ccccc2)c1.Cc1ccc2c(C(C)C)cn(C)c2c1.Cc1cccc(/C=C/C(C)C)c1.O=S=O |
| InChI | InChI=1S/C16H21NO2.C16H18O.C14H19N.C13H16N2.C13H17NO.C13H17N.C12H14N2.C12H13N.C12H16.C11H13N3.C11H15NO2S.C11H12O.O2S/c1-11(2)14-10-12-8-6-7-9-13(12)17(14)15(18)19-16(3,4)5;1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14;1-10(2)12-5-6-14-13(9-12)7-8-15(14)11(3)4;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-10(2)4-5-12-6-8-13(9-7-12)14-11(3)15;1-9(2)12-8-14(4)13-7-10(3)5-6-11(12)13;1-10(2)11-8-13-14(9-11)12-6-4-3-5-7-12;1-10(2)3-4-11-5-7-12(9-13)8-6-11;1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-3-2/h6-11H,1-5H3;3-11,13H,12H2,1-2H3;5-11H,1-4H3;3-8,10-11H,9H2,1-2H3;4-10H,1-3H3,(H,14,15);5-9H,1-4H3;3-10H,1-2H3;3-8,10H,1-2H3;4-10H,1-3H3;3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-8H,1-2H3;/p-1/b;;;;5-4+;;;4-3+;8-7+;;7-6+;; |
| InChIKey | GHOLEESIHRPMER-CVYYPTGQSA-M |
| XLogP | 40.99 |
| TPSA | 269.00 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 178 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2431.43 |
| LogP ≤ 5 | 40.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
The IUPAC name of 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide (CID 158841384) is 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide.
What is the SMILES notation for 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
The canonical SMILES for 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide is CC(=O)Nc1ccc(/C=C/C(C)C)cc1.CC(C)/C=C/c1ccc(C#N)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)c1cc2ccccc2n1C(=O)OC(C)(C)C.CC(C)c1cc2ccccc2o1.CC(C)c1ccc2c(ccn2C(C)C)c1.CC(C)c1ccccc1OCc1ccccc1.CC(C)c1cnn(-c2ccccc2)c1.CC(C)c1cnn(-c2ccccn2)c1.CC(C)c1cnn(Cc2ccccc2)c1.Cc1ccc2c(C(C)C)cn(C)c2c1.Cc1cccc(/C=C/C(C)C)c1.O=S=O.
What is the InChIKey of 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
The InChIKey is GHOLEESIHRPMER-CVYYPTGQSA-M. The full InChI is InChI=1S/C16H21NO2.C16H18O.C14H19N.C13H16N2.C13H17NO.C13H17N.C12H14N2.C12H13N.C12H16.C11H13N3.C11H15NO2S.C11H12O.O2S/c1-11(2)14-10-12-8-6-7-9-13(12)17(14)15(18)19-16(3,4)5;1-13(2)15-10-6-7-11-16(15)17-12-14-8-4-3-5-9-14;1-10(2)12-5-6-14-13(9-12)7-8-15(14)11(3)4;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-10(2)4-5-12-6-8-13(9-7-12)14-11(3)15;1-9(2)12-8-14(4)13-7-10(3)5-6-11(12)13;1-10(2)11-8-13-14(9-11)12-6-4-3-5-7-12;1-10(2)3-4-11-5-7-12(9-13)8-6-11;1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-3-2/h6-11H,1-5H3;3-11,13H,12H2,1-2H3;5-11H,1-4H3;3-8,10-11H,9H2,1-2H3;4-10H,1-3H3,(H,14,15);5-9H,1-4H3;3-10H,1-2H3;3-8,10H,1-2H3;4-10H,1-3H3;3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-8H,1-2H3;/p-1/b;;;;5-4+;;;4-3+;8-7+;;7-6+;;.
What are the key properties of 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide has a molecular weight of 2431.43 g/mol, XLogP of 40.99, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide is sourced from PubChem (CID 158841384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158841384 — identifiers, structure, computed properties (public domain)
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