1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole

C18H14Br2Cl2N2S — CID 70637186

IUPAC1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
SMILESClc1ccc(CSC(c2ccc(Br)cc2)C(Br)n2ccnc2)c(Cl)c1
InChIInChI=1S/C18H14Br2Cl2N2S/c19-14-4-1-12(2-5-14)17(18(20)24-8-7-23-11-24)25-10-13-3-6-15(21)9-16(13)22/h1-9,11,17-18H,10H2
InChIKeyIITXTJSRBKTXEK-UHFFFAOYSA-N
MW521.11 g/mol
LogP7.52
Rot. Bonds6

About 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole

1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole (PubChem CID 70637186) has the molecular formula C18H14Br2Cl2N2S and a molecular weight of 521.11 g/mol. Its IUPAC name is 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
PubChem CID70637186
Molecular FormulaC18H14Br2Cl2N2S
Molecular Weight521.11 g/mol
Exact Mass517.86
IUPAC Name1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
SMILESClc1ccc(CSC(c2ccc(Br)cc2)C(Br)n2ccnc2)c(Cl)c1
InChIInChI=1S/C18H14Br2Cl2N2S/c19-14-4-1-12(2-5-14)17(18(20)24-8-7-23-11-24)25-10-13-3-6-15(21)9-16(13)22/h1-9,11,17-18H,10H2
InChIKeyIITXTJSRBKTXEK-UHFFFAOYSA-N
XLogP7.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.11
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 88825118
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]imidazole
CID 21481605
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
CID 21415400
1-[[4-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]imidazole
CID 21481677
1-[2-(2,4-dichlorophenyl)-1-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
CID 91216185
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
The IUPAC name of 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole (CID 70637186) is 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole is Clc1ccc(CSC(c2ccc(Br)cc2)C(Br)n2ccnc2)c(Cl)c1.
What is the InChIKey of 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
The InChIKey is IITXTJSRBKTXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2Cl2N2S/c19-14-4-1-12(2-5-14)17(18(20)24-8-7-23-11-24)25-10-13-3-6-15(21)9-16(13)22/h1-9,11,17-18H,10H2.
What are the key properties of 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole has a molecular weight of 521.11 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole is sourced from PubChem (CID 70637186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).