1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole

C17H18N2OS — CID 749287

IUPAC1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole
SMILESCSc1nc2ccccc2n1CCOc1ccc(C)cc1
InChIInChI=1S/C17H18N2OS/c1-13-7-9-14(10-8-13)20-12-11-19-16-6-4-3-5-15(16)18-17(19)21-2/h3-10H,11-12H2,1-2H3
InChIKeyQRGNKGUCUGNUEK-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.15
Rot. Bonds5

About 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole

1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole (PubChem CID 749287) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole
PubChem CID749287
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole
SMILESCSc1nc2ccccc2n1CCOc1ccc(C)cc1
InChIInChI=1S/C17H18N2OS/c1-13-7-9-14(10-8-13)20-12-11-19-16-6-4-3-5-15(16)18-17(19)21-2/h3-10H,11-12H2,1-2H3
InChIKeyQRGNKGUCUGNUEK-UHFFFAOYSA-N
XLogP4.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole (CID 749287) is 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole is CSc1nc2ccccc2n1CCOc1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole?
The InChIKey is QRGNKGUCUGNUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-7-9-14(10-8-13)20-12-11-19-16-6-4-3-5-15(16)18-17(19)21-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole?
1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole has a molecular weight of 298.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole is sourced from PubChem (CID 749287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).