2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole

C11H18N2O4S — CID 69425900

IUPAC2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole
SMILESCn1cc(S(C)(=O)=O)nc1C1OCC(C)(C)CO1
InChIInChI=1S/C11H18N2O4S/c1-11(2)6-16-10(17-7-11)9-12-8(5-13(9)3)18(4,14)15/h5,10H,6-7H2,1-4H3
InChIKeyPEWAYAVNXJSRAY-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.90
Rot. Bonds2

About 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole

2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole (PubChem CID 69425900) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole
PubChem CID69425900
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole
SMILESCn1cc(S(C)(=O)=O)nc1C1OCC(C)(C)CO1
InChIInChI=1S/C11H18N2O4S/c1-11(2)6-16-10(17-7-11)9-12-8(5-13(9)3)18(4,14)15/h5,10H,6-7H2,1-4H3
InChIKeyPEWAYAVNXJSRAY-UHFFFAOYSA-N
XLogP0.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole?
The IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole (CID 69425900) is 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole.
What is the SMILES notation for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole?
The canonical SMILES for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole is Cn1cc(S(C)(=O)=O)nc1C1OCC(C)(C)CO1.
What is the InChIKey of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole?
The InChIKey is PEWAYAVNXJSRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(2)6-16-10(17-7-11)9-12-8(5-13(9)3)18(4,14)15/h5,10H,6-7H2,1-4H3.
What are the key properties of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole?
2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole has a molecular weight of 274.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methyl-4-methylsulfonylimidazole is sourced from PubChem (CID 69425900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).