2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole

C20H22N2OS — CID 23613754

IUPAC2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21
InChIInChI=1S/C20H22N2OS/c1-4-11-22-19-8-6-5-7-18(19)21-20(22)24-13-12-23-17-10-9-15(2)16(3)14-17/h4-10,14H,1,11-13H2,2-3H3
InChIKeySEVOBSLFKCZJSZ-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.01
Rot. Bonds7

About 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole

2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole (PubChem CID 23613754) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
PubChem CID23613754
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21
InChIInChI=1S/C20H22N2OS/c1-4-11-22-19-8-6-5-7-18(19)21-20(22)24-13-12-23-17-10-9-15(2)16(3)14-17/h4-10,14H,1,11-13H2,2-3H3
InChIKeySEVOBSLFKCZJSZ-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
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-methoxyphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 17027954
2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613758
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
CID 7030279
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 3161597
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 6491124
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole (CID 23613754) is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole is C=CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
The InChIKey is SEVOBSLFKCZJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-11-22-19-8-6-5-7-18(19)21-20(22)24-13-12-23-17-10-9-15(2)16(3)14-17/h4-10,14H,1,11-13H2,2-3H3.
What are the key properties of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole has a molecular weight of 338.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 23613754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).