2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole

C20H24N2OS — CID 22217311

IUPAC2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(SC(C)Oc3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C20H24N2OS/c1-13-6-11-17-18(12-13)22-19(21-17)24-14(2)23-16-9-7-15(8-10-16)20(3,4)5/h6-12,14H,1-5H3,(H,21,22)
InChIKeyANYVFKYSIYJAJZ-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.69
Rot. Bonds4

About 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole

2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole (PubChem CID 22217311) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole
PubChem CID22217311
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(SC(C)Oc3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C20H24N2OS/c1-13-6-11-17-18(12-13)22-19(21-17)24-14(2)23-16-9-7-15(8-10-16)20(3,4)5/h6-12,14H,1-5H3,(H,21,22)
InChIKeyANYVFKYSIYJAJZ-UHFFFAOYSA-N
XLogP5.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64898748
N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]pentan-3-amine
CID 62874439
4-[1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine
CID 57270676
3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62874777
6-methyl-N-(4-propan-2-yloxyphenyl)-1H-benzimidazol-2-amine
CID 110375259
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
5-[(1R)-1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 35163043
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
N,N-dimethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 18198813

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole (CID 22217311) is 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(SC(C)Oc3ccc(C(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole?
The InChIKey is ANYVFKYSIYJAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-13-6-11-17-18(12-13)22-19(21-17)24-14(2)23-16-9-7-15(8-10-16)20(3,4)5/h6-12,14H,1-5H3,(H,21,22).
What are the key properties of 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole?
2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole has a molecular weight of 340.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenoxy)ethylsulfanyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 22217311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).