1-(2-heptylsulfanyl-2-phenylethyl)imidazole

C18H26N2S — CID 21402516

IUPAC1-(2-heptylsulfanyl-2-phenylethyl)imidazole
SMILESCCCCCCCSC(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C18H26N2S/c1-2-3-4-5-9-14-21-18(15-20-13-12-19-16-20)17-10-7-6-8-11-17/h6-8,10-13,16,18H,2-5,9,14-15H2,1H3
InChIKeyRFRLTCGAHAIKSG-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.33
Rot. Bonds10

About 1-(2-heptylsulfanyl-2-phenylethyl)imidazole

1-(2-heptylsulfanyl-2-phenylethyl)imidazole (PubChem CID 21402516) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-(2-heptylsulfanyl-2-phenylethyl)imidazole.

Molecular Properties

Compound Name1-(2-heptylsulfanyl-2-phenylethyl)imidazole
PubChem CID21402516
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-(2-heptylsulfanyl-2-phenylethyl)imidazole
SMILESCCCCCCCSC(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C18H26N2S/c1-2-3-4-5-9-14-21-18(15-20-13-12-19-16-20)17-10-7-6-8-11-17/h6-8,10-13,16,18H,2-5,9,14-15H2,1H3
InChIKeyRFRLTCGAHAIKSG-UHFFFAOYSA-N
XLogP5.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.33
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-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
CID 21415391
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
(2-imidazol-1-yl-1-phenylethyl) methanedithioate
CID 21421121
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
2-pentylsulfanyl-2-phenylethanol
CID 102415484
N-[(1R)-2-imidazol-1-yl-1-phenylethyl]-2-propylsulfanylacetamide
CID 124845301
3-imidazol-1-yl-2-phenylpropan-1-amine
CID 64538242
1-(2-propylsulfanyldecyl)imidazole
CID 21397909

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptylsulfanyl-2-phenylethyl)imidazole?
The IUPAC name of 1-(2-heptylsulfanyl-2-phenylethyl)imidazole (CID 21402516) is 1-(2-heptylsulfanyl-2-phenylethyl)imidazole.
What is the SMILES notation for 1-(2-heptylsulfanyl-2-phenylethyl)imidazole?
The canonical SMILES for 1-(2-heptylsulfanyl-2-phenylethyl)imidazole is CCCCCCCSC(Cn1ccnc1)c1ccccc1.
What is the InChIKey of 1-(2-heptylsulfanyl-2-phenylethyl)imidazole?
The InChIKey is RFRLTCGAHAIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-2-3-4-5-9-14-21-18(15-20-13-12-19-16-20)17-10-7-6-8-11-17/h6-8,10-13,16,18H,2-5,9,14-15H2,1H3.
What are the key properties of 1-(2-heptylsulfanyl-2-phenylethyl)imidazole?
1-(2-heptylsulfanyl-2-phenylethyl)imidazole has a molecular weight of 302.49 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptylsulfanyl-2-phenylethyl)imidazole is sourced from PubChem (CID 21402516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).