1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole

C20H28N2S — CID 21415391

IUPAC1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
SMILESCCCCCCCSC(/C=C/c1ccccc1)Cn1ccnc1
InChIInChI=1S/C20H28N2S/c1-2-3-4-5-9-16-23-20(17-22-15-14-21-18-22)13-12-19-10-7-6-8-11-19/h6-8,10-15,18,20H,2-5,9,16-17H2,1H3/b13-12+
InChIKeyYAFBFMOWAOKIBZ-OUKQBFOZSA-N
MW328.53 g/mol
LogP5.67
Rot. Bonds11

About 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole

1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole (PubChem CID 21415391) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole.

Molecular Properties

Compound Name1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
PubChem CID21415391
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
SMILESCCCCCCCSC(/C=C/c1ccccc1)Cn1ccnc1
InChIInChI=1S/C20H28N2S/c1-2-3-4-5-9-16-23-20(17-22-15-14-21-18-22)13-12-19-10-7-6-8-11-19/h6-8,10-15,18,20H,2-5,9,16-17H2,1H3/b13-12+
InChIKeyYAFBFMOWAOKIBZ-OUKQBFOZSA-N
XLogP5.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-phenyl-2-(4-phenylbutylsulfanyl)but-3-enyl]imidazole
CID 54563073
1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole
CID 21415287
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole
CID 70630028
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole
CID 54092527
1-[4-(4-chlorophenyl)-2-undecoxybut-3-enyl]imidazole
CID 54487741
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-(2-propylsulfanyldecyl)imidazole
CID 21397909

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole?
The IUPAC name of 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole (CID 21415391) is 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole.
What is the SMILES notation for 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole?
The canonical SMILES for 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole is CCCCCCCSC(/C=C/c1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole?
The InChIKey is YAFBFMOWAOKIBZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H28N2S/c1-2-3-4-5-9-16-23-20(17-22-15-14-21-18-22)13-12-19-10-7-6-8-11-19/h6-8,10-15,18,20H,2-5,9,16-17H2,1H3/b13-12+.
What are the key properties of 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole?
1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole has a molecular weight of 328.53 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole is sourced from PubChem (CID 21415391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).