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

C20H20N2OS — CID 17027937

IUPAC2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21
InChIInChI=1S/C20H20N2OS/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/h1,5-11H,12-14H2,2-3H3
InChIKeyUFZRZYCNDGOYAG-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.46
Rot. Bonds6

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

2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole (PubChem CID 17027937) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
PubChem CID17027937
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21
InChIInChI=1S/C20H20N2OS/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/h1,5-11H,12-14H2,2-3H3
InChIKeyUFZRZYCNDGOYAG-UHFFFAOYSA-N
XLogP4.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
CID 17027950
2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613758
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
1-ethyl-2-[2-(2-methoxyphenoxy)ethylsulfanyl]benzimidazole
CID 17027953
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230
1-[4-(2,3-dimethylphenoxy)butyl]-2-methylbenzimidazole
CID 16995249
1-[2-(2,3-dimethylphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000504
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 17027954
1-[3-(2,3-dimethylphenoxy)propyl]-2-(methoxymethyl)benzimidazole
CID 16996898
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole
CID 2987716
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995160

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
The IUPAC name of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole (CID 17027937) is 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole.
What is the SMILES notation for 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
The canonical SMILES for 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole is C#CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
The InChIKey is UFZRZYCNDGOYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/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/h1,5-11H,12-14H2,2-3H3.
What are the key properties of 2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole has a molecular weight of 336.46 g/mol, XLogP of 4.46, 6 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-ynylbenzimidazole is sourced from PubChem (CID 17027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).