1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole

C20H30N2OS — CID 21402322

IUPAC1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
SMILESCCCCCCCSC(Cn1ccnc1)c1ccc(OCC)cc1
InChIInChI=1S/C20H30N2OS/c1-3-5-6-7-8-15-24-20(16-22-14-13-21-17-22)18-9-11-19(12-10-18)23-4-2/h9-14,17,20H,3-8,15-16H2,1-2H3
InChIKeyFYMGFLLQKMDGHS-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.73
Rot. Bonds12

About 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole

1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole (PubChem CID 21402322) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
PubChem CID21402322
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
SMILESCCCCCCCSC(Cn1ccnc1)c1ccc(OCC)cc1
InChIInChI=1S/C20H30N2OS/c1-3-5-6-7-8-15-24-20(16-22-14-13-21-17-22)18-9-11-19(12-10-18)23-4-2/h9-14,17,20H,3-8,15-16H2,1-2H3
InChIKeyFYMGFLLQKMDGHS-UHFFFAOYSA-N
XLogP5.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
CID 21415391
1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole
CID 21423841
1-[4-(4-butoxyphenyl)sulfanylphenyl]-3-imidazol-1-ylpropan-1-ol
CID 54441622
1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
CID 21415290
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole?
The IUPAC name of 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole (CID 21402322) is 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole is CCCCCCCSC(Cn1ccnc1)c1ccc(OCC)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole?
The InChIKey is FYMGFLLQKMDGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-3-5-6-7-8-15-24-20(16-22-14-13-21-17-22)18-9-11-19(12-10-18)23-4-2/h9-14,17,20H,3-8,15-16H2,1-2H3.
What are the key properties of 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole?
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole has a molecular weight of 346.54 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole is sourced from PubChem (CID 21402322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).