2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole

C21H16Cl2N2OS — CID 3652950

IUPAC2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
SMILESClc1ccc(OCCSc2nc3ccccc3n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2OS/c22-15-10-11-20(17(23)14-15)26-12-13-27-21-24-18-8-4-5-9-19(18)25(21)16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyCQEJGYOJGVERBR-UHFFFAOYSA-N
MW415.35 g/mol
LogP6.50
Rot. Bonds6

About 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole

2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole (PubChem CID 3652950) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
PubChem CID3652950
Molecular FormulaC21H16Cl2N2OS
Molecular Weight415.35 g/mol
Exact Mass414.04
IUPAC Name2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
SMILESClc1ccc(OCCSc2nc3ccccc3n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2OS/c22-15-10-11-20(17(23)14-15)26-12-13-27-21-24-18-8-4-5-9-19(18)25(21)16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyCQEJGYOJGVERBR-UHFFFAOYSA-N
XLogP6.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole (CID 3652950) is 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole is Clc1ccc(OCCSc2nc3ccccc3n2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
The InChIKey is CQEJGYOJGVERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c22-15-10-11-20(17(23)14-15)26-12-13-27-21-24-18-8-4-5-9-19(18)25(21)16-6-2-1-3-7-16/h1-11,14H,12-13H2.
What are the key properties of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole has a molecular weight of 415.35 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole is sourced from PubChem (CID 3652950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).