5-(4-chlorobutylsulfonyl)-1H-imidazole

C7H11ClN2O2S — CID 57119897

IUPAC5-(4-chlorobutylsulfonyl)-1H-imidazole
SMILESO=S(=O)(CCCCCl)c1cnc[nH]1
InChIInChI=1S/C7H11ClN2O2S/c8-3-1-2-4-13(11,12)7-5-9-6-10-7/h5-6H,1-4H2,(H,9,10)
InChIKeyBPUZKBILHAJLEH-UHFFFAOYSA-N
MW222.70 g/mol
LogP1.20
Rot. Bonds5

About 5-(4-chlorobutylsulfonyl)-1H-imidazole

5-(4-chlorobutylsulfonyl)-1H-imidazole (PubChem CID 57119897) has the molecular formula C7H11ClN2O2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 5-(4-chlorobutylsulfonyl)-1H-imidazole.

Molecular Properties

Compound Name5-(4-chlorobutylsulfonyl)-1H-imidazole
PubChem CID57119897
Molecular FormulaC7H11ClN2O2S
Molecular Weight222.70 g/mol
Exact Mass222.02
IUPAC Name5-(4-chlorobutylsulfonyl)-1H-imidazole
SMILESO=S(=O)(CCCCCl)c1cnc[nH]1
InChIInChI=1S/C7H11ClN2O2S/c8-3-1-2-4-13(11,12)7-5-9-6-10-7/h5-6H,1-4H2,(H,9,10)
InChIKeyBPUZKBILHAJLEH-UHFFFAOYSA-N
XLogP1.20
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-(methylsulfonyl)-1H-imidazole
CID 10678536
3-(1H-imidazol-5-ylsulfinyl)propan-1-ol
CID 18917183
3-(1H-imidazol-5-ylsulfonyl)propan-1-ol
CID 18917187
4-(1H-imidazol-5-ylsulfonyl)butan-1-ol
CID 18917392
1-(1H-imidazol-5-ylsulfonyl)ethanol
CID 19030904
2-(1H-imidazol-5-ylsulfonyl)ethanol
CID 19031154
2-ethylsulfonyl-1H-imidazole
CID 20464687
5-propylsulfanyl-1H-imidazole
CID 21218184
5-butylsulfanyl-1H-imidazole
CID 21218185
3-methyl-5-propan-2-ylsulfonyl-1H-imidazol-3-ium
CID 23588879
5-methanesulfonyl-1H-imidazole
CID 53789508
2-pentylsulfonyl-1H-imidazole
CID 54154070

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutylsulfonyl)-1H-imidazole?
The IUPAC name of 5-(4-chlorobutylsulfonyl)-1H-imidazole (CID 57119897) is 5-(4-chlorobutylsulfonyl)-1H-imidazole.
What is the SMILES notation for 5-(4-chlorobutylsulfonyl)-1H-imidazole?
The canonical SMILES for 5-(4-chlorobutylsulfonyl)-1H-imidazole is O=S(=O)(CCCCCl)c1cnc[nH]1.
What is the InChIKey of 5-(4-chlorobutylsulfonyl)-1H-imidazole?
The InChIKey is BPUZKBILHAJLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2S/c8-3-1-2-4-13(11,12)7-5-9-6-10-7/h5-6H,1-4H2,(H,9,10).
What are the key properties of 5-(4-chlorobutylsulfonyl)-1H-imidazole?
5-(4-chlorobutylsulfonyl)-1H-imidazole has a molecular weight of 222.70 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutylsulfonyl)-1H-imidazole is sourced from PubChem (CID 57119897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).