2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole

C20H22N2OS — CID 23613732

IUPAC2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
SMILESC=C(C)Cn1c(SCCOc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C20H22N2OS/c1-15(2)14-22-19-10-5-4-9-18(19)21-20(22)24-12-11-23-17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3
InChIKeyOSHAAETWYBLNCB-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.09
Rot. Bonds7

About 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole

2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole (PubChem CID 23613732) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
PubChem CID23613732
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
SMILESC=C(C)Cn1c(SCCOc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C20H22N2OS/c1-15(2)14-22-19-10-5-4-9-18(19)21-20(22)24-12-11-23-17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3
InChIKeyOSHAAETWYBLNCB-UHFFFAOYSA-N
XLogP5.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613754
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027979
2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972415
2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980424
3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
CID 2772502

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole (CID 23613732) is 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole is C=C(C)Cn1c(SCCOc2cccc(C)c2)nc2ccccc21.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole?
The InChIKey is OSHAAETWYBLNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-15(2)14-22-19-10-5-4-9-18(19)21-20(22)24-12-11-23-17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3.
What are the key properties of 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole?
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole has a molecular weight of 338.48 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole is sourced from PubChem (CID 23613732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).