1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole

C22H31ClN2S — CID 21415254

IUPAC1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole
SMILESCC(C)(C)C1CCCCC1C(Cn1ccnc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2S/c1-22(2,3)20-7-5-4-6-19(20)21(14-25-13-12-24-16-25)26-15-17-8-10-18(23)11-9-17/h8-13,16,19-21H,4-7,14-15H2,1-3H3
InChIKeyJCOPSEOMHMUOON-UHFFFAOYSA-N
MW391.02 g/mol
LogP6.69
Rot. Bonds6

About 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole

1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole (PubChem CID 21415254) has the molecular formula C22H31ClN2S and a molecular weight of 391.02 g/mol. Its IUPAC name is 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole
PubChem CID21415254
Molecular FormulaC22H31ClN2S
Molecular Weight391.02 g/mol
Exact Mass390.19
IUPAC Name1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole
SMILESCC(C)(C)C1CCCCC1C(Cn1ccnc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2S/c1-22(2,3)20-7-5-4-6-19(20)21(14-25-13-12-24-16-25)26-15-17-8-10-18(23)11-9-17/h8-13,16,19-21H,4-7,14-15H2,1-3H3
InChIKeyJCOPSEOMHMUOON-UHFFFAOYSA-N
XLogP6.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.02
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
CID 21415400
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
1-[3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-2-methylpropyl]imidazole
CID 70554052
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole
CID 13320333
1-[3-(4-tert-butylcyclohexyl)-3-[(4-chlorophenyl)methoxy]propyl]imidazole
CID 54387110
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
CID 159216337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole?
The IUPAC name of 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole (CID 21415254) is 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole is CC(C)(C)C1CCCCC1C(Cn1ccnc1)SCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole?
The InChIKey is JCOPSEOMHMUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2S/c1-22(2,3)20-7-5-4-6-19(20)21(14-25-13-12-24-16-25)26-15-17-8-10-18(23)11-9-17/h8-13,16,19-21H,4-7,14-15H2,1-3H3.
What are the key properties of 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole?
1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole has a molecular weight of 391.02 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole is sourced from PubChem (CID 21415254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).