2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole

C16H14Cl2N2OS — CID 4666829

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C16H14Cl2N2OS/c1-2-21-10-6-7-14-15(8-10)20-16(19-14)22-9-11-12(17)4-3-5-13(11)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyHIPOHCNKHRHLSR-UHFFFAOYSA-N
MW353.27 g/mol
LogP5.56
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole

2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole (PubChem CID 4666829) has the molecular formula C16H14Cl2N2OS and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
PubChem CID4666829
Molecular FormulaC16H14Cl2N2OS
Molecular Weight353.27 g/mol
Exact Mass352.02
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C16H14Cl2N2OS/c1-2-21-10-6-7-14-15(8-10)20-16(19-14)22-9-11-12(17)4-3-5-13(11)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyHIPOHCNKHRHLSR-UHFFFAOYSA-N
XLogP5.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.27
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 65000521
2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 43260467
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole (CID 4666829) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(SCc3c(Cl)cccc3Cl)[nH]c2c1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The InChIKey is HIPOHCNKHRHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS/c1-2-21-10-6-7-14-15(8-10)20-16(19-14)22-9-11-12(17)4-3-5-13(11)18/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole has a molecular weight of 353.27 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 4666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).