1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole

C19H16Cl4N2S — CID 162180732

IUPAC1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C19H16Cl4N2S/c20-14-4-1-13(2-5-14)3-6-15(11-25-10-9-24-12-25)26-19-17(22)8-7-16(21)18(19)23/h1-2,4-5,7-10,12,15H,3,6,11H2
InChIKeyZOZCKXYSDKPTJG-UHFFFAOYSA-N
MW446.23 g/mol
LogP7.29
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole

1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole (PubChem CID 162180732) has the molecular formula C19H16Cl4N2S and a molecular weight of 446.23 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
PubChem CID162180732
Molecular FormulaC19H16Cl4N2S
Molecular Weight446.23 g/mol
Exact Mass443.98
IUPAC Name1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
SMILESClc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C19H16Cl4N2S/c20-14-4-1-13(2-5-14)3-6-15(11-25-10-9-24-12-25)26-19-17(22)8-7-16(21)18(19)23/h1-2,4-5,7-10,12,15H,3,6,11H2
InChIKeyZOZCKXYSDKPTJG-UHFFFAOYSA-N
XLogP7.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.23
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 172777535
1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 57345777
sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
CID 173353595
1-[5-(4-chlorophenyl)-2-(2-phenylethyl)pentyl]imidazole
CID 70554769
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline
CID 13457340
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-benzyl-5-(4-chlorophenyl)pentyl]imidazole
CID 70554395
1-[2-[2-(4-chlorophenyl)ethyl]-3-(2-methylphenyl)butyl]imidazole
CID 70552342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole (CID 162180732) is 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole is Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole?
The InChIKey is ZOZCKXYSDKPTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N2S/c20-14-4-1-13(2-5-14)3-6-15(11-25-10-9-24-12-25)26-19-17(22)8-7-16(21)18(19)23/h1-2,4-5,7-10,12,15H,3,6,11H2.
What are the key properties of 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole?
1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole has a molecular weight of 446.23 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole is sourced from PubChem (CID 162180732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).