1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole

C16H15ClN2S — CID 2966362

IUPAC1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole
SMILESClc1ccc(SCCCn2cnc3ccccc32)cc1
InChIInChI=1S/C16H15ClN2S/c17-13-6-8-14(9-7-13)20-11-3-10-19-12-18-15-4-1-2-5-16(15)19/h1-2,4-9,12H,3,10-11H2
InChIKeyWMXKYZJYEQWRIY-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.87
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole

1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole (PubChem CID 2966362) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole
PubChem CID2966362
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole
SMILESClc1ccc(SCCCn2cnc3ccccc32)cc1
InChIInChI=1S/C16H15ClN2S/c17-13-6-8-14(9-7-13)20-11-3-10-19-12-18-15-4-1-2-5-16(15)19/h1-2,4-9,12H,3,10-11H2
InChIKeyWMXKYZJYEQWRIY-UHFFFAOYSA-N
XLogP4.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
1-[2-(4-chlorophenoxy)ethyl]benzimidazole
CID 803004
1-(3-ethylsulfanylpropyl)benzimidazole
CID 115650886
1-(6-chlorohexyl)benzimidazole
CID 62228178
3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(phenylsulfanylmethyl)benzimidazole
CID 1042754
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
1-(18-phenyloctadecyl)benzimidazole
CID 67925718
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
CID 134202281

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole (CID 2966362) is 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole is Clc1ccc(SCCCn2cnc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole?
The InChIKey is WMXKYZJYEQWRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-13-6-8-14(9-7-13)20-11-3-10-19-12-18-15-4-1-2-5-16(15)19/h1-2,4-9,12H,3,10-11H2.
What are the key properties of 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole?
1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole has a molecular weight of 302.83 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole is sourced from PubChem (CID 2966362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).