1-(4-phenylsulfanylbutyl)imidazole

C13H16N2S — CID 58580494

IUPAC1-(4-phenylsulfanylbutyl)imidazole
SMILESc1ccc(SCCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N2S/c1-2-6-13(7-3-1)16-11-5-4-9-15-10-8-14-12-15/h1-3,6-8,10,12H,4-5,9,11H2
InChIKeyZZOCKSKCDOIYPX-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-phenylsulfanylbutyl)imidazole

1-(4-phenylsulfanylbutyl)imidazole (PubChem CID 58580494) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-(4-phenylsulfanylbutyl)imidazole.

Molecular Properties

Compound Name1-(4-phenylsulfanylbutyl)imidazole
PubChem CID58580494
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1-(4-phenylsulfanylbutyl)imidazole
SMILESc1ccc(SCCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N2S/c1-2-6-13(7-3-1)16-11-5-4-9-15-10-8-14-12-15/h1-3,6-8,10,12H,4-5,9,11H2
InChIKeyZZOCKSKCDOIYPX-UHFFFAOYSA-N
XLogP3.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.46
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

4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
CID 79554378
1-(8-phenyloctyl)imidazole
CID 102394184
1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373682
1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
CID 101469157
(2R)-N-(3-imidazol-1-ylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 27519078
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
1-[4-(benzenesulfinyl)butyl]imidazole
CID 58580469
1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
CID 124595047
1-(4-imidazol-1-ylbutyl)indole
CID 151284685
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylbutyl)imidazole?
The IUPAC name of 1-(4-phenylsulfanylbutyl)imidazole (CID 58580494) is 1-(4-phenylsulfanylbutyl)imidazole.
What is the SMILES notation for 1-(4-phenylsulfanylbutyl)imidazole?
The canonical SMILES for 1-(4-phenylsulfanylbutyl)imidazole is c1ccc(SCCCCn2ccnc2)cc1.
What is the InChIKey of 1-(4-phenylsulfanylbutyl)imidazole?
The InChIKey is ZZOCKSKCDOIYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-6-13(7-3-1)16-11-5-4-9-15-10-8-14-12-15/h1-3,6-8,10,12H,4-5,9,11H2.
What are the key properties of 1-(4-phenylsulfanylbutyl)imidazole?
1-(4-phenylsulfanylbutyl)imidazole has a molecular weight of 232.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylbutyl)imidazole is sourced from PubChem (CID 58580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).