1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole

C19H17Cl3N2S2 — CID 12806891

IUPAC1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILESClc1ccc(CSCSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl3N2S2/c20-15-3-1-14(2-4-15)11-25-13-26-19(10-24-8-7-23-12-24)17-6-5-16(21)9-18(17)22/h1-9,12,19H,10-11,13H2
InChIKeyHZOUGTFOZUECDU-UHFFFAOYSA-N
MW443.85 g/mol
LogP7.21
Rot. Bonds8

About 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole

1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole (PubChem CID 12806891) has the molecular formula C19H17Cl3N2S2 and a molecular weight of 443.85 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
PubChem CID12806891
Molecular FormulaC19H17Cl3N2S2
Molecular Weight443.85 g/mol
Exact Mass441.99
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILESClc1ccc(CSCSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl3N2S2/c20-15-3-1-14(2-4-15)11-25-13-26-19(10-24-8-7-23-12-24)17-6-5-16(21)9-18(17)22/h1-9,12,19H,10-11,13H2
InChIKeyHZOUGTFOZUECDU-UHFFFAOYSA-N
XLogP7.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole (CID 12806891) is 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole is Clc1ccc(CSCSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole?
The InChIKey is HZOUGTFOZUECDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2S2/c20-15-3-1-14(2-4-15)11-25-13-26-19(10-24-8-7-23-12-24)17-6-5-16(21)9-18(17)22/h1-9,12,19H,10-11,13H2.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole?
1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole has a molecular weight of 443.85 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole is sourced from PubChem (CID 12806891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).