5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole

C8H13ClN2O2S — CID 66149591

IUPAC5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole
SMILESCC(CS(C)(=O)=O)n1cncc1CCl
InChIInChI=1S/C8H13ClN2O2S/c1-7(5-14(2,12)13)11-6-10-4-8(11)3-9/h4,6-7H,3,5H2,1-2H3
InChIKeyAVAGAVLKXOZYDZ-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.23
Rot. Bonds4

About 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole

5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole (PubChem CID 66149591) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole
PubChem CID66149591
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole
SMILESCC(CS(C)(=O)=O)n1cncc1CCl
InChIInChI=1S/C8H13ClN2O2S/c1-7(5-14(2,12)13)11-6-10-4-8(11)3-9/h4,6-7H,3,5H2,1-2H3
InChIKeyAVAGAVLKXOZYDZ-UHFFFAOYSA-N
XLogP1.23
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-methylsulfonylpropan-2-yl)imidazol-4-yl]methanamine
CID 66149963
2-methoxy-N-[[3-(1-methylsulfonylpropan-2-yl)imidazol-4-yl]methyl]ethanamine
CID 66150173
5-(chloromethyl)-1-(3-ethylpentan-2-yl)imidazole
CID 66151469
5-(chloromethyl)-1-(3-methylpentan-2-yl)imidazole
CID 66149787
5-(chloromethyl)-1-[1-(5-methylthiophen-2-yl)propan-2-yl]imidazole
CID 66149183
5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole
CID 66152074
3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole
CID 66151462
[3-(4-methylpentan-2-yl)imidazol-4-yl]methanol
CID 66151234
5-(chloromethyl)-1-(2,3-dimethylbutyl)imidazole
CID 66149387
2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64641691
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
1-propan-2-yl-5-propylimidazole
CID 139308338

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole?
The IUPAC name of 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole (CID 66149591) is 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole.
What is the SMILES notation for 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole?
The canonical SMILES for 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole is CC(CS(C)(=O)=O)n1cncc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole?
The InChIKey is AVAGAVLKXOZYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-7(5-14(2,12)13)11-6-10-4-8(11)3-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole?
5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole has a molecular weight of 236.72 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole is sourced from PubChem (CID 66149591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).