5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole

C13H9Cl2N3S — CID 23654174

IUPAC5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole
SMILESClc1cc2nc(SCc3ccncc3)[nH]c2cc1Cl
InChIInChI=1S/C13H9Cl2N3S/c14-9-5-11-12(6-10(9)15)18-13(17-11)19-7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18)
InChIKeyCXWLDXYCBQXFJM-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.56
Rot. Bonds3

About 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole

5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole (PubChem CID 23654174) has the molecular formula C13H9Cl2N3S and a molecular weight of 310.21 g/mol. Its IUPAC name is 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole
PubChem CID23654174
Molecular FormulaC13H9Cl2N3S
Molecular Weight310.21 g/mol
Exact Mass308.99
IUPAC Name5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole
SMILESClc1cc2nc(SCc3ccncc3)[nH]c2cc1Cl
InChIInChI=1S/C13H9Cl2N3S/c14-9-5-11-12(6-10(9)15)18-13(17-11)19-7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18)
InChIKeyCXWLDXYCBQXFJM-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole (CID 23654174) is 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole is Clc1cc2nc(SCc3ccncc3)[nH]c2cc1Cl.
What is the InChIKey of 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole?
The InChIKey is CXWLDXYCBQXFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3S/c14-9-5-11-12(6-10(9)15)18-13(17-11)19-7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18).
What are the key properties of 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole?
5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole has a molecular weight of 310.21 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 23654174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).