1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole

C22H25ClN2OS — CID 46230741

IUPAC1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole
SMILESCC(C)(C)SC(C(OCc1ccccc1)c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C22H25ClN2OS/c1-22(2,3)27-21(25-14-13-24-16-25)20(18-9-11-19(23)12-10-18)26-15-17-7-5-4-6-8-17/h4-14,16,20-21H,15H2,1-3H3
InChIKeyLINMDIHWXVNQQT-UHFFFAOYSA-N
MW400.98 g/mol
LogP6.52
Rot. Bonds7

About 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole

1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole (PubChem CID 46230741) has the molecular formula C22H25ClN2OS and a molecular weight of 400.98 g/mol. Its IUPAC name is 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole.

Molecular Properties

Compound Name1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole
PubChem CID46230741
Molecular FormulaC22H25ClN2OS
Molecular Weight400.98 g/mol
Exact Mass400.14
IUPAC Name1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole
SMILESCC(C)(C)SC(C(OCc1ccccc1)c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C22H25ClN2OS/c1-22(2,3)27-21(25-14-13-24-16-25)20(18-9-11-19(23)12-10-18)26-15-17-7-5-4-6-8-17/h4-14,16,20-21H,15H2,1-3H3
InChIKeyLINMDIHWXVNQQT-UHFFFAOYSA-N
XLogP6.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butylsulfanyl-1-(4-chlorophenyl)-2-imidazol-1-ylethanol
CID 46230739
1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole
CID 46230948
1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191
1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole
CID 71324262
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
CID 88825112
1-[1-[3,5-bis(phenylmethoxy)phenyl]ethyl]imidazole
CID 172603383
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
1-[1-chloro-2-(4-chlorophenyl)-2-[(4,6-dichloro-1-benzofuran-3-yl)methoxy]ethyl]imidazole
CID 70501168
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CID 57000012
[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate
CID 88820225
1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-phenylmethoxyethyl]pyrrolidin-2-one
CID 59551993
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethoxy]-ethoxymethanethione
CID 88824443

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole?
The IUPAC name of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole (CID 46230741) is 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole.
What is the SMILES notation for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole?
The canonical SMILES for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole is CC(C)(C)SC(C(OCc1ccccc1)c1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole?
The InChIKey is LINMDIHWXVNQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS/c1-22(2,3)27-21(25-14-13-24-16-25)20(18-9-11-19(23)12-10-18)26-15-17-7-5-4-6-8-17/h4-14,16,20-21H,15H2,1-3H3.
What are the key properties of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole?
1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole has a molecular weight of 400.98 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-phenylmethoxyethyl]imidazole is sourced from PubChem (CID 46230741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).