1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole

C17H11Cl5N2S — CID 21402409

IUPAC1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
SMILESClc1ccc(C(Cn2ccnc2)Sc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C17H11Cl5N2S/c18-12-2-1-10(5-13(12)19)16(8-24-4-3-23-9-24)25-11-6-14(20)17(22)15(21)7-11/h1-7,9,16H,8H2
InChIKeyMAVPCBSJMLILCO-UHFFFAOYSA-N
MW452.62 g/mol
LogP7.68
Rot. Bonds5

About 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole

1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole (PubChem CID 21402409) has the molecular formula C17H11Cl5N2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
PubChem CID21402409
Molecular FormulaC17H11Cl5N2S
Molecular Weight452.62 g/mol
Exact Mass449.91
IUPAC Name1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
SMILESClc1ccc(C(Cn2ccnc2)Sc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C17H11Cl5N2S/c18-12-2-1-10(5-13(12)19)16(8-24-4-3-23-9-24)25-11-6-14(20)17(22)15(21)7-11/h1-7,9,16H,8H2
InChIKeyMAVPCBSJMLILCO-UHFFFAOYSA-N
XLogP7.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal
CID 54433379
4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile
CID 21402312
1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54183538
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole
CID 21402271
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-(4-chloro-3-fluorophenyl)-2-imidazol-1-ylethanol
CID 156700970

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole (CID 21402409) is 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole is Clc1ccc(C(Cn2ccnc2)Sc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole?
The InChIKey is MAVPCBSJMLILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl5N2S/c18-12-2-1-10(5-13(12)19)16(8-24-4-3-23-9-24)25-11-6-14(20)17(22)15(21)7-11/h1-7,9,16H,8H2.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole?
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole has a molecular weight of 452.62 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole is sourced from PubChem (CID 21402409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).