2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole

C12H22N2O2S — CID 174463724

IUPAC2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole
SMILESCCc1nccn1CCCCS(=O)(=O)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-4-12-13-7-9-14(12)8-5-6-10-17(15,16)11(2)3/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyCUGFVMKTWFJIAW-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds7

About 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole

2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole (PubChem CID 174463724) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole.

Molecular Properties

Compound Name2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole
PubChem CID174463724
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole
SMILESCCc1nccn1CCCCS(=O)(=O)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-4-12-13-7-9-14(12)8-5-6-10-17(15,16)11(2)3/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyCUGFVMKTWFJIAW-UHFFFAOYSA-N
XLogP2.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
1-(8-Methanesulfinyl-octyl)-1H-imidazole
CID 12870534
6-Imidazol-1-ylhexane-1-sulfonic acid
CID 12870535
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70771745
2-Hydroxyiminomethyl-3-methyl-1-(2'-methylsulfonylethyl)imidazolium chloride
CID 135906798
(NE)-N-[[1-(1-ethylsulfonylpropan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 136001971
(NE)-N-[[1-methyl-3-(3-methylsulfonylpropyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136002006

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole?
The IUPAC name of 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole (CID 174463724) is 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole.
What is the SMILES notation for 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole?
The canonical SMILES for 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole is CCc1nccn1CCCCS(=O)(=O)C(C)C.
What is the InChIKey of 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole?
The InChIKey is CUGFVMKTWFJIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-12-13-7-9-14(12)8-5-6-10-17(15,16)11(2)3/h7,9,11H,4-6,8,10H2,1-3H3.
What are the key properties of 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole?
2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole has a molecular weight of 258.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-propan-2-ylsulfonylbutyl)imidazole is sourced from PubChem (CID 174463724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).