2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

C19H22N2OS — CID 780263

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyOUXJOASRGMYGSX-UHFFFAOYSA-N
MW326.47 g/mol
LogP5.16
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 780263) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID780263
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyOUXJOASRGMYGSX-UHFFFAOYSA-N
XLogP5.16
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 780263) is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3ccc(C(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is OUXJOASRGMYGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 326.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 780263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).