2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole

C20H20N2OS — CID 17027950

IUPAC2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(SCCOc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C20H20N2OS/c1-4-11-22-18-8-6-5-7-17(18)21-20(22)24-13-12-23-19-14-15(2)9-10-16(19)3/h1,5-10,14H,11-13H2,2-3H3
InChIKeyZAOMMZSUIRMTFB-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.46
Rot. Bonds6

About 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole

2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole (PubChem CID 17027950) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
PubChem CID17027950
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(SCCOc2cc(C)ccc2C)nc2ccccc21
InChIInChI=1S/C20H20N2OS/c1-4-11-22-18-8-6-5-7-17(18)21-20(22)24-13-12-23-19-14-15(2)9-10-16(19)3/h1,5-10,14H,11-13H2,2-3H3
InChIKeyZAOMMZSUIRMTFB-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-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
CID 17027937
2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027945
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
2-(2,5-dimethylphenoxy)-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]acetamide
CID 16971234
propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 17028039
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
CID 39151486
1-ethyl-2-[2-(2-methoxyphenoxy)ethylsulfanyl]benzimidazole
CID 17027953
1-[3-(2,5-dimethylphenoxy)propyl]-2-(2-methylphenyl)benzimidazole
CID 17000668
1-[2-(2,5-dimethylphenoxy)ethyl]benzotriazole
CID 6490952
2-[2-(2,3-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613758
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613754

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole (CID 17027950) is 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole is C#CCn1c(SCCOc2cc(C)ccc2C)nc2ccccc21.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
The InChIKey is ZAOMMZSUIRMTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-4-11-22-18-8-6-5-7-17(18)21-20(22)24-13-12-23-19-14-15(2)9-10-16(19)3/h1,5-10,14H,11-13H2,2-3H3.
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole?
2-[2-(2,5-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-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole is sourced from PubChem (CID 17027950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).