2-tert-butyl-5-methylsulfonyl-1,3-dioxane

C9H18O4S — CID 101212588

IUPAC2-tert-butyl-5-methylsulfonyl-1,3-dioxane
SMILESCC(C)(C)C1OCC(S(C)(=O)=O)CO1
InChIInChI=1S/C9H18O4S/c1-9(2,3)8-12-5-7(6-13-8)14(4,10)11/h7-8H,5-6H2,1-4H3
InChIKeyFDHRHCWOZMLAIW-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.82
Rot. Bonds1

About 2-tert-butyl-5-methylsulfonyl-1,3-dioxane

2-tert-butyl-5-methylsulfonyl-1,3-dioxane (PubChem CID 101212588) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-tert-butyl-5-methylsulfonyl-1,3-dioxane.

Molecular Properties

Compound Name2-tert-butyl-5-methylsulfonyl-1,3-dioxane
PubChem CID101212588
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-tert-butyl-5-methylsulfonyl-1,3-dioxane
SMILESCC(C)(C)C1OCC(S(C)(=O)=O)CO1
InChIInChI=1S/C9H18O4S/c1-9(2,3)8-12-5-7(6-13-8)14(4,10)11/h7-8H,5-6H2,1-4H3
InChIKeyFDHRHCWOZMLAIW-UHFFFAOYSA-N
XLogP0.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylsulfonyl-1,3-dioxane?
The IUPAC name of 2-tert-butyl-5-methylsulfonyl-1,3-dioxane (CID 101212588) is 2-tert-butyl-5-methylsulfonyl-1,3-dioxane.
What is the SMILES notation for 2-tert-butyl-5-methylsulfonyl-1,3-dioxane?
The canonical SMILES for 2-tert-butyl-5-methylsulfonyl-1,3-dioxane is CC(C)(C)C1OCC(S(C)(=O)=O)CO1.
What is the InChIKey of 2-tert-butyl-5-methylsulfonyl-1,3-dioxane?
The InChIKey is FDHRHCWOZMLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(2,3)8-12-5-7(6-13-8)14(4,10)11/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methylsulfonyl-1,3-dioxane?
2-tert-butyl-5-methylsulfonyl-1,3-dioxane has a molecular weight of 222.31 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylsulfonyl-1,3-dioxane is sourced from PubChem (CID 101212588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).