1-[4-(benzenesulfinyl)butyl]imidazole

C13H16N2OS — CID 58580469

IUPAC1-[4-(benzenesulfinyl)butyl]imidazole
SMILESO=S(CCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C13H16N2OS/c16-17(13-6-2-1-3-7-13)11-5-4-9-15-10-8-14-12-15/h1-3,6-8,10,12H,4-5,9,11H2
InChIKeyNSQZAWBEYIESPX-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.47
Rot. Bonds6

About 1-[4-(benzenesulfinyl)butyl]imidazole

1-[4-(benzenesulfinyl)butyl]imidazole (PubChem CID 58580469) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[4-(benzenesulfinyl)butyl]imidazole.

Molecular Properties

Compound Name1-[4-(benzenesulfinyl)butyl]imidazole
PubChem CID58580469
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-[4-(benzenesulfinyl)butyl]imidazole
SMILESO=S(CCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C13H16N2OS/c16-17(13-6-2-1-3-7-13)11-5-4-9-15-10-8-14-12-15/h1-3,6-8,10,12H,4-5,9,11H2
InChIKeyNSQZAWBEYIESPX-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.47
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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Related Compounds

1-(8-methylsulfinyloctyl)imidazole
CID 12870534
1-(8-phenyloctyl)imidazole
CID 102394184
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
benzoic acid;1-propylimidazole
CID 173073057
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
2-benzyl-6-imidazol-1-ylhexanoic acid
CID 70440938
1-(2-diphenylphosphorylethyl)imidazole
CID 19358917
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
1-(4-imidazol-1-ylbutyl)indole
CID 151284685

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfinyl)butyl]imidazole?
The IUPAC name of 1-[4-(benzenesulfinyl)butyl]imidazole (CID 58580469) is 1-[4-(benzenesulfinyl)butyl]imidazole.
What is the SMILES notation for 1-[4-(benzenesulfinyl)butyl]imidazole?
The canonical SMILES for 1-[4-(benzenesulfinyl)butyl]imidazole is O=S(CCCCn1ccnc1)c1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfinyl)butyl]imidazole?
The InChIKey is NSQZAWBEYIESPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-17(13-6-2-1-3-7-13)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-(benzenesulfinyl)butyl]imidazole?
1-[4-(benzenesulfinyl)butyl]imidazole has a molecular weight of 248.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfinyl)butyl]imidazole is sourced from PubChem (CID 58580469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).