5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole

C15H20N2S — CID 46222048

IUPAC5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole
SMILESCC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
InChIInChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKeyPQPVHIHIJVIEQG-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.04
Rot. Bonds4

About 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole

5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole (PubChem CID 46222048) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole
PubChem CID46222048
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole
SMILESCC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
InChIInChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKeyPQPVHIHIJVIEQG-UHFFFAOYSA-N
XLogP4.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole?
The IUPAC name of 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole (CID 46222048) is 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole is CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole?
The InChIKey is PQPVHIHIJVIEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole?
5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole has a molecular weight of 260.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)sulfanylethyl]-1H-imidazole is sourced from PubChem (CID 46222048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).