4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol

C12H22N2O3S — CID 66130043

IUPAC4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol
SMILESCCCn1cncc1C(O)CCCS(=O)(=O)CC
InChIInChI=1S/C12H22N2O3S/c1-3-7-14-10-13-9-11(14)12(15)6-5-8-18(16,17)4-2/h9-10,12,15H,3-8H2,1-2H3
InChIKeyNXZBMARLWUVTCC-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.54
Rot. Bonds8

About 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol

4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol (PubChem CID 66130043) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol
PubChem CID66130043
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol
SMILESCCCn1cncc1C(O)CCCS(=O)(=O)CC
InChIInChI=1S/C12H22N2O3S/c1-3-7-14-10-13-9-11(14)12(15)6-5-8-18(16,17)4-2/h9-10,12,15H,3-8H2,1-2H3
InChIKeyNXZBMARLWUVTCC-UHFFFAOYSA-N
XLogP1.54
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol?
The IUPAC name of 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol (CID 66130043) is 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol.
What is the SMILES notation for 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol?
The canonical SMILES for 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol is CCCn1cncc1C(O)CCCS(=O)(=O)CC.
What is the InChIKey of 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol?
The InChIKey is NXZBMARLWUVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-7-14-10-13-9-11(14)12(15)6-5-8-18(16,17)4-2/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol?
4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol has a molecular weight of 274.39 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol is sourced from PubChem (CID 66130043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).