2-butyl-1-(5-methylsulfonylpentyl)imidazole

C13H24N2O2S — CID 70024833

IUPAC2-butyl-1-(5-methylsulfonylpentyl)imidazole
SMILESCCCCc1nccn1CCCCCS(C)(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-3-4-8-13-14-9-11-15(13)10-6-5-7-12-18(2,16)17/h9,11H,3-8,10,12H2,1-2H3
InChIKeyNVIGKTJYZWPEMA-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.44
Rot. Bonds9

About 2-butyl-1-(5-methylsulfonylpentyl)imidazole

2-butyl-1-(5-methylsulfonylpentyl)imidazole (PubChem CID 70024833) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-butyl-1-(5-methylsulfonylpentyl)imidazole.

Molecular Properties

Compound Name2-butyl-1-(5-methylsulfonylpentyl)imidazole
PubChem CID70024833
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-butyl-1-(5-methylsulfonylpentyl)imidazole
SMILESCCCCc1nccn1CCCCCS(C)(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-3-4-8-13-14-9-11-15(13)10-6-5-7-12-18(2,16)17/h9,11H,3-8,10,12H2,1-2H3
InChIKeyNVIGKTJYZWPEMA-UHFFFAOYSA-N
XLogP2.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.44
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-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
1-(8-Methanesulfinyl-octyl)-1H-imidazole
CID 12870534
1-(8-Methylsulfanyloctyl)imidazole
CID 12870533
6-Imidazol-1-ylhexane-1-sulfonic acid
CID 12870535
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168
2-Hydroxyiminomethyl-3-methyl-1-(2'-methylsulfonylethyl)imidazolium chloride
CID 135906798
(NE)-N-[[1-methyl-3-(3-methylsulfonylpropyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002006
(NE)-N-[[1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002038

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(5-methylsulfonylpentyl)imidazole?
The IUPAC name of 2-butyl-1-(5-methylsulfonylpentyl)imidazole (CID 70024833) is 2-butyl-1-(5-methylsulfonylpentyl)imidazole.
What is the SMILES notation for 2-butyl-1-(5-methylsulfonylpentyl)imidazole?
The canonical SMILES for 2-butyl-1-(5-methylsulfonylpentyl)imidazole is CCCCc1nccn1CCCCCS(C)(=O)=O.
What is the InChIKey of 2-butyl-1-(5-methylsulfonylpentyl)imidazole?
The InChIKey is NVIGKTJYZWPEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-3-4-8-13-14-9-11-15(13)10-6-5-7-12-18(2,16)17/h9,11H,3-8,10,12H2,1-2H3.
What are the key properties of 2-butyl-1-(5-methylsulfonylpentyl)imidazole?
2-butyl-1-(5-methylsulfonylpentyl)imidazole has a molecular weight of 272.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(5-methylsulfonylpentyl)imidazole is sourced from PubChem (CID 70024833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).