5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane

C9H18O2S — CID 54500166

IUPAC5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane
SMILESCSCCC1OCC(C)(C)CO1
InChIInChI=1S/C9H18O2S/c1-9(2)6-10-8(11-7-9)4-5-12-3/h8H,4-7H2,1-3H3
InChIKeyYBWADTNQKCACCT-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.14
Rot. Bonds3

About 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane

5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane (PubChem CID 54500166) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane
PubChem CID54500166
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane
SMILESCSCCC1OCC(C)(C)CO1
InChIInChI=1S/C9H18O2S/c1-9(2)6-10-8(11-7-9)4-5-12-3/h8H,4-7H2,1-3H3
InChIKeyYBWADTNQKCACCT-UHFFFAOYSA-N
XLogP2.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane (CID 54500166) is 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane is CSCCC1OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane?
The InChIKey is YBWADTNQKCACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-9(2)6-10-8(11-7-9)4-5-12-3/h8H,4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane?
5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane has a molecular weight of 190.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(2-methylsulfanylethyl)-1,3-dioxane is sourced from PubChem (CID 54500166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).