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

C20H22N2OS — CID 23613758

IUPAC2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21
InChIInChI=1S/C20H22N2OS/c1-4-12-22-18-10-6-5-9-17(18)21-20(22)24-14-13-23-19-11-7-8-15(2)16(19)3/h4-11H,1,12-14H2,2-3H3
InChIKeyNYEIBASVAIYZOE-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.01
Rot. Bonds7

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

2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole (PubChem CID 23613758) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
PubChem CID23613758
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21
InChIInChI=1S/C20H22N2OS/c1-4-12-22-18-10-6-5-9-17(18)21-20(22)24-14-13-23-19-11-7-8-15(2)16(19)3/h4-11H,1,12-14H2,2-3H3
InChIKeyNYEIBASVAIYZOE-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole (CID 23613758) is 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole is C=CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
The InChIKey is NYEIBASVAIYZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-12-22-18-10-6-5-9-17(18)21-20(22)24-14-13-23-19-11-7-8-15(2)16(19)3/h4-11H,1,12-14H2,2-3H3.
What are the key properties of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole?
2-[2-(2,3-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-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 23613758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).