2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

C18H15BrCl2N2OS — CID 54352668

IUPAC2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
SMILESClc1ccc(CC(OCSc2ccc(Br)cc2)c2ncc[nH]2)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2OS/c19-13-2-5-15(6-3-13)25-11-24-17(18-22-7-8-23-18)9-12-1-4-14(20)10-16(12)21/h1-8,10,17H,9,11H2,(H,22,23)
InChIKeyUGWHFPYPKNBLGK-UHFFFAOYSA-N
MW458.21 g/mol
LogP6.53
Rot. Bonds7

About 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole (PubChem CID 54352668) has the molecular formula C18H15BrCl2N2OS and a molecular weight of 458.21 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
PubChem CID54352668
Molecular FormulaC18H15BrCl2N2OS
Molecular Weight458.21 g/mol
Exact Mass455.95
IUPAC Name2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
SMILESClc1ccc(CC(OCSc2ccc(Br)cc2)c2ncc[nH]2)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2OS/c19-13-2-5-15(6-3-13)25-11-24-17(18-22-7-8-23-18)9-12-1-4-14(20)10-16(12)21/h1-8,10,17H,9,11H2,(H,22,23)
InChIKeyUGWHFPYPKNBLGK-UHFFFAOYSA-N
XLogP6.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.21
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole (CID 54352668) is 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole is Clc1ccc(CC(OCSc2ccc(Br)cc2)c2ncc[nH]2)c(Cl)c1.
What is the InChIKey of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole?
The InChIKey is UGWHFPYPKNBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2OS/c19-13-2-5-15(6-3-13)25-11-24-17(18-22-7-8-23-18)9-12-1-4-14(20)10-16(12)21/h1-8,10,17H,9,11H2,(H,22,23).
What are the key properties of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole?
2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole has a molecular weight of 458.21 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 54352668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).