1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole

C13H16N2O3S — CID 71984751

IUPAC1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole
SMILESCS(=O)(=O)CCCOc1cccc(-n2ccnc2)c1
InChIInChI=1S/C13H16N2O3S/c1-19(16,17)9-3-8-18-13-5-2-4-12(10-13)15-7-6-14-11-15/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyCEKFZRDXWHSDIJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.69
Rot. Bonds6

About 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole

1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole (PubChem CID 71984751) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole.

Molecular Properties

Compound Name1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole
PubChem CID71984751
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole
SMILESCS(=O)(=O)CCCOc1cccc(-n2ccnc2)c1
InChIInChI=1S/C13H16N2O3S/c1-19(16,17)9-3-8-18-13-5-2-4-12(10-13)15-7-6-14-11-15/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyCEKFZRDXWHSDIJ-UHFFFAOYSA-N
XLogP1.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-imidazol-1-ylphenoxy)methyl]-3,5-dimethyl-1,2-oxazole
CID 71984752
1-(3-tert-butylphenyl)imidazole
CID 59332766
2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate
CID 54128900
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191009
6-(3-ethoxyphenyl)-4-imidazol-1-ylpyran-2-one
CID 142677422
3-imidazol-1-yl-N-(2-methyl-4-propoxyphenyl)benzamide
CID 99540046
4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
CID 102112326
1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole
CID 139818053
5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 167466322
4-[2-hydroxy-3-(3-imidazol-1-ylphenoxy)propoxy]benzonitrile
CID 75432846
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole?
The IUPAC name of 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole (CID 71984751) is 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole.
What is the SMILES notation for 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole?
The canonical SMILES for 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole is CS(=O)(=O)CCCOc1cccc(-n2ccnc2)c1.
What is the InChIKey of 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole?
The InChIKey is CEKFZRDXWHSDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19(16,17)9-3-8-18-13-5-2-4-12(10-13)15-7-6-14-11-15/h2,4-7,10-11H,3,8-9H2,1H3.
What are the key properties of 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole?
1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole has a molecular weight of 280.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole is sourced from PubChem (CID 71984751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).