1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole

C24H38N2S2 — CID 21423844

IUPAC1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
SMILESCCCCCCCCCCCCSCC(Cn1ccnc1)Sc1ccccc1
InChIInChI=1S/C24H38N2S2/c1-2-3-4-5-6-7-8-9-10-14-19-27-21-24(20-26-18-17-25-22-26)28-23-15-12-11-13-16-23/h11-13,15-18,22,24H,2-10,14,19-21H2,1H3
InChIKeyZIIOZWOQYCQUJT-UHFFFAOYSA-N
MW418.72 g/mol
LogP7.70
Rot. Bonds17

About 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole

1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole (PubChem CID 21423844) has the molecular formula C24H38N2S2 and a molecular weight of 418.72 g/mol. Its IUPAC name is 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole.

Molecular Properties

Compound Name1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
PubChem CID21423844
Molecular FormulaC24H38N2S2
Molecular Weight418.72 g/mol
Exact Mass418.25
IUPAC Name1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
SMILESCCCCCCCCCCCCSCC(Cn1ccnc1)Sc1ccccc1
InChIInChI=1S/C24H38N2S2/c1-2-3-4-5-6-7-8-9-10-14-19-27-21-24(20-26-18-17-25-22-26)28-23-15-12-11-13-16-23/h11-13,15-18,22,24H,2-10,14,19-21H2,1H3
InChIKeyZIIOZWOQYCQUJT-UHFFFAOYSA-N
XLogP7.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 57.70
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-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
CID 21415391
1-(2-propylsulfanyldecyl)imidazole
CID 21397909
nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole
CID 21423712
1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid
CID 21423942
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
pentadecan-3-ylsulfanylbenzene
CID 22237783

Frequently Asked Questions

What is the IUPAC name of 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole?
The IUPAC name of 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole (CID 21423844) is 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole.
What is the SMILES notation for 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole?
The canonical SMILES for 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole is CCCCCCCCCCCCSCC(Cn1ccnc1)Sc1ccccc1.
What is the InChIKey of 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole?
The InChIKey is ZIIOZWOQYCQUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2S2/c1-2-3-4-5-6-7-8-9-10-14-19-27-21-24(20-26-18-17-25-22-26)28-23-15-12-11-13-16-23/h11-13,15-18,22,24H,2-10,14,19-21H2,1H3.
What are the key properties of 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole?
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole has a molecular weight of 418.72 g/mol, XLogP of 7.70, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole is sourced from PubChem (CID 21423844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).