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

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 Name1-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 CID158841384
Molecular FormulaC154H190N13O9S2-
Molecular Weight2431.43 g/mol
Exact Mass2429.43
IUPAC Name1-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
XLogP40.99
TPSA269.00 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002431.43
LogP ≤ 540.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine
CID 161289807
N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-1-ylmethyl)benzamide;N-[2-amino-5-(furan-2-yl)phenyl]-4-(indazol-2-ylmethyl)benzamide;N-(2-aminophenyl)-4-[[3-(dimethylamino)indazol-1-yl]methyl]benzamide;N-(2-aminophenyl)-4-[[3-(dimethylamino)indazol-2-yl]methyl]benzamide;N-(2-aminophenyl)-4-[(3-methoxyindazol-1-yl)methyl]benzamide;N-(2-aminophenyl)-4-[(3-pyridin-2-ylindazol-2-yl)methyl]benzamide
CID 157305336
1-benzyl-4-propan-2-ylpyrazole;1-[(2R)-butan-2-yl]-3-cyclopropyl-5-propan-2-ylindazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1-tert-butyl-4-propan-2-ylpyrazole;N-(4-cyanophenyl)-2-methylpropanamide;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-[(E)-3-methylbut-1-enyl]benzene;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
CID 158165531
1-benzyl-4-propan-2-ylpyrazole;1-[(2R)-butan-2-yl]-3-cyclopropyl-5-propan-2-ylindazole;tert-butyl N-methyl-N-(4-propan-2-ylphenyl)carbamate;tert-butyl 2-propan-2-ylindole-1-carboxylate;1-tert-butyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-[(E)-3-methylbut-1-enyl]benzene;1-methyl-5-propan-2-ylindazole;1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
CID 158193347
1,6-bis(4-propan-2-yloxyphenyl)indole;3,6-bis(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(1H-indol-5-yl)-1-(4-propan-2-yloxyphenyl)indole;1-[4-[1-(4-propan-2-yloxyphenyl)indazol-6-yl]phenyl]ethanone
CID 158282487
1-benzyl-4-propan-2-ylpyrazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1-tert-butyl-4-propan-2-ylpyrazole;1,5-di(propan-2-yl)indole;1-methyl-5-propan-2-ylindazole;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine
CID 158502961
1-[(2S)-butan-2-yl]-3-cyclopropyl-5-propan-2-ylindazole;tert-butyl N-(3-propan-2-ylphenyl)carbamate;(3R)-3-(3-cyclopropyl-5-propan-2-ylindazol-1-yl)butanenitrile;1,3-dimethyl-5-propan-2-ylindazole;[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[1-methyl-4-(1-methylpyrazol-4-yl)pyrazol-3-yl]propanamide;1-methyl-5-propan-2-ylindazole-3-carboxamide;1-methyl-2-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-phenylmethoxy-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;5-propan-2-yl-1H-indazole;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 158525556
1-benzyl-4-propan-2-ylpyrazole;1-[(2R)-butan-2-yl]-3-cyclopropyl-5-propan-2-ylindazole;tert-butyl 2-propan-2-ylindole-1-carboxylate;1-tert-butyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(Z)-2-fluoro-3-methylbut-1-enyl]benzonitrile;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenylmethoxy-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-(3-propan-2-ylphenyl)acetonitrile;2-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
CID 158883535
1-benzyl-4-propan-2-ylpyrazole;N-(4-cyanophenyl)-2-methylpropanamide;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-[(E)-3-methylbut-1-enyl]benzene;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
CID 160171078
tert-butyl 3-tert-butylindole-1-carboxylate;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;5-tert-butyl-1-methylindazole-3-carbonitrile;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;5-tert-butyl-1-methylsulfonylindazole;[(E)-2,3-dimethylbut-1-enyl]benzene;3-methyl-1-(1-methylindazol-3-yl)butan-2-one;3-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butan-2-one;[(1S)-1-propan-2-yloxyethyl]benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine;1-propan-2-yl-4-propan-2-yloxybenzene
CID 160351561
1-Benzylsulfonyl-2-tert-butylindole;2-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;bis(1,3-dimethyl-2-propan-2-ylindole);1,5-di(propan-2-yl)indazole;5-methyl-1,4-di(propan-2-yl)pyrazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole
CID 160613631
1-[(2S)-butan-2-yl]-3-cyclopropyl-5-propan-2-ylindazole;tert-butyl N-(3-propan-2-ylphenyl)carbamate;(3R)-3-(3-cyclopropyl-5-propan-2-ylindazol-1-yl)butanenitrile;1,3-dimethyl-5-propan-2-ylindazole;2-methyl-N-[1-methyl-4-(1-methylpyrazol-4-yl)pyrazol-3-yl]propanamide;1-methyl-5-propan-2-ylindazole-3-carboxamide;1-methyl-2-propan-2-ylindole;(4E)-4-(2-methylpropylidene)-2,3-dihydro-1H-naphthalene;1-phenylmethoxy-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;5-(3-propan-2-ylphenyl)-2,5-dihydro-1H-tetrazole;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 160926039

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).