2-butyl-1-(4-methylsulfonylbutyl)imidazole

C12H22N2O2S — CID 174393065

IUPAC2-butyl-1-(4-methylsulfonylbutyl)imidazole
SMILESCCCCc1nccn1CCCCS(C)(=O)=O
InChIInChI=1S/C12H22N2O2S/c1-3-4-7-12-13-8-10-14(12)9-5-6-11-17(2,15)16/h8,10H,3-7,9,11H2,1-2H3
InChIKeyUXHRNYYYMMEBTC-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds8

About 2-butyl-1-(4-methylsulfonylbutyl)imidazole

2-butyl-1-(4-methylsulfonylbutyl)imidazole (PubChem CID 174393065) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-butyl-1-(4-methylsulfonylbutyl)imidazole.

Molecular Properties

Compound Name2-butyl-1-(4-methylsulfonylbutyl)imidazole
PubChem CID174393065
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-butyl-1-(4-methylsulfonylbutyl)imidazole
SMILESCCCCc1nccn1CCCCS(C)(=O)=O
InChIInChI=1S/C12H22N2O2S/c1-3-4-7-12-13-8-10-14(12)9-5-6-11-17(2,15)16/h8,10H,3-7,9,11H2,1-2H3
InChIKeyUXHRNYYYMMEBTC-UHFFFAOYSA-N
XLogP2.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(4-methylsulfonylbutyl)imidazole?
The IUPAC name of 2-butyl-1-(4-methylsulfonylbutyl)imidazole (CID 174393065) is 2-butyl-1-(4-methylsulfonylbutyl)imidazole.
What is the SMILES notation for 2-butyl-1-(4-methylsulfonylbutyl)imidazole?
The canonical SMILES for 2-butyl-1-(4-methylsulfonylbutyl)imidazole is CCCCc1nccn1CCCCS(C)(=O)=O.
What is the InChIKey of 2-butyl-1-(4-methylsulfonylbutyl)imidazole?
The InChIKey is UXHRNYYYMMEBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-3-4-7-12-13-8-10-14(12)9-5-6-11-17(2,15)16/h8,10H,3-7,9,11H2,1-2H3.
What are the key properties of 2-butyl-1-(4-methylsulfonylbutyl)imidazole?
2-butyl-1-(4-methylsulfonylbutyl)imidazole has a molecular weight of 258.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(4-methylsulfonylbutyl)imidazole is sourced from PubChem (CID 174393065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).