2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole

C17H30N2S — CID 54324823

IUPAC2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole
SMILESCCCCSC1(C2CCCCC2)N=C(CC)C(CC)=N1
InChIInChI=1S/C17H30N2S/c1-4-7-13-20-17(14-11-9-8-10-12-14)18-15(5-2)16(6-3)19-17/h14H,4-13H2,1-3H3
InChIKeySUEGXMVMIHHYRH-UHFFFAOYSA-N
MW294.51 g/mol
LogP5.47
Rot. Bonds7

About 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole

2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole (PubChem CID 54324823) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole.

Molecular Properties

Compound Name2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole
PubChem CID54324823
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole
SMILESCCCCSC1(C2CCCCC2)N=C(CC)C(CC)=N1
InChIInChI=1S/C17H30N2S/c1-4-7-13-20-17(14-11-9-8-10-12-14)18-15(5-2)16(6-3)19-17/h14H,4-13H2,1-3H3
InChIKeySUEGXMVMIHHYRH-UHFFFAOYSA-N
XLogP5.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole?
The IUPAC name of 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole (CID 54324823) is 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole.
What is the SMILES notation for 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole?
The canonical SMILES for 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole is CCCCSC1(C2CCCCC2)N=C(CC)C(CC)=N1.
What is the InChIKey of 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole?
The InChIKey is SUEGXMVMIHHYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-4-7-13-20-17(14-11-9-8-10-12-14)18-15(5-2)16(6-3)19-17/h14H,4-13H2,1-3H3.
What are the key properties of 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole?
2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole has a molecular weight of 294.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-2-cyclohexyl-4,5-diethylimidazole is sourced from PubChem (CID 54324823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).