6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole

C16H16N2OS — CID 596413

IUPAC6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole
SMILESCc1ccc2nc(SCCOc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H16N2OS/c1-12-7-8-14-15(11-12)18-16(17-14)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyCLHVMZFRAYVPED-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.04
Rot. Bonds5

About 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole

6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole (PubChem CID 596413) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole
PubChem CID596413
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole
SMILESCc1ccc2nc(SCCOc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H16N2OS/c1-12-7-8-14-15(11-12)18-16(17-14)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyCLHVMZFRAYVPED-UHFFFAOYSA-N
XLogP4.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole (CID 596413) is 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole is Cc1ccc2nc(SCCOc3ccccc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole?
The InChIKey is CLHVMZFRAYVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12-7-8-14-15(11-12)18-16(17-14)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18).
What are the key properties of 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole?
6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole has a molecular weight of 284.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-phenoxyethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 596413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).