2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane

C7H14O4S — CID 22156931

IUPAC2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane
SMILESCC1COCC(CS(C)(=O)=O)O1
InChIInChI=1S/C7H14O4S/c1-6-3-10-4-7(11-6)5-12(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyIRDCXWAHSRYXRT-UHFFFAOYSA-N
MW194.25 g/mol
LogP-0.17
Rot. Bonds2

About 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane

2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane (PubChem CID 22156931) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane.

Molecular Properties

Compound Name2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane
PubChem CID22156931
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane
SMILESCC1COCC(CS(C)(=O)=O)O1
InChIInChI=1S/C7H14O4S/c1-6-3-10-4-7(11-6)5-12(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyIRDCXWAHSRYXRT-UHFFFAOYSA-N
XLogP-0.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane?
The IUPAC name of 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane (CID 22156931) is 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane.
What is the SMILES notation for 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane?
The canonical SMILES for 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane is CC1COCC(CS(C)(=O)=O)O1.
What is the InChIKey of 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane?
The InChIKey is IRDCXWAHSRYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6-3-10-4-7(11-6)5-12(2,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane?
2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane has a molecular weight of 194.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(methylsulfonylmethyl)-1,4-dioxane is sourced from PubChem (CID 22156931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).