1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole

C21H32N2S2 — CID 21423847

IUPAC1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
SMILESCCCCCCCCSC(CSCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C21H32N2S2/c1-2-3-4-5-6-10-15-25-21(16-23-14-13-22-19-23)18-24-17-20-11-8-7-9-12-20/h7-9,11-14,19,21H,2-6,10,15-18H2,1H3
InChIKeyPLWOAUILKPSADW-UHFFFAOYSA-N
MW376.64 g/mol
LogP6.28
Rot. Bonds14

About 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole

1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole (PubChem CID 21423847) has the molecular formula C21H32N2S2 and a molecular weight of 376.64 g/mol. Its IUPAC name is 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole.

Molecular Properties

Compound Name1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
PubChem CID21423847
Molecular FormulaC21H32N2S2
Molecular Weight376.64 g/mol
Exact Mass376.20
IUPAC Name1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
SMILESCCCCCCCCSC(CSCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C21H32N2S2/c1-2-3-4-5-6-10-15-25-21(16-23-14-13-22-19-23)18-24-17-20-11-8-7-9-12-20/h7-9,11-14,19,21H,2-6,10,15-18H2,1H3
InChIKeyPLWOAUILKPSADW-UHFFFAOYSA-N
XLogP6.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.64
LogP ≤ 56.28
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-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
CID 21415391
1-(2-propylsulfanyldecyl)imidazole
CID 21397909
1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid
CID 21423942
1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole
CID 54081169
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-[4-phenyl-2-(4-phenylbutylsulfanyl)but-3-enyl]imidazole
CID 54563073

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole?
The IUPAC name of 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole (CID 21423847) is 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole.
What is the SMILES notation for 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole?
The canonical SMILES for 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole is CCCCCCCCSC(CSCc1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole?
The InChIKey is PLWOAUILKPSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2S2/c1-2-3-4-5-6-10-15-25-21(16-23-14-13-22-19-23)18-24-17-20-11-8-7-9-12-20/h7-9,11-14,19,21H,2-6,10,15-18H2,1H3.
What are the key properties of 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole?
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole has a molecular weight of 376.64 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole is sourced from PubChem (CID 21423847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).