4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane

C11H20O2S2 — CID 71327742

IUPAC4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCCC(CC2SCCCS2)O1
InChIInChI=1S/C11H20O2S2/c1-11(2)12-5-4-9(13-11)8-10-14-6-3-7-15-10/h9-10H,3-8H2,1-2H3
InChIKeyIUWANOTXUMEQDL-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.11
Rot. Bonds2

About 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane

4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 71327742) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
PubChem CID71327742
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCCC(CC2SCCCS2)O1
InChIInChI=1S/C11H20O2S2/c1-11(2)12-5-4-9(13-11)8-10-14-6-3-7-15-10/h9-10H,3-8H2,1-2H3
InChIKeyIUWANOTXUMEQDL-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-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 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane (CID 71327742) is 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane is CC1(C)OCCC(CC2SCCCS2)O1.
What is the InChIKey of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is IUWANOTXUMEQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-11(2)12-5-4-9(13-11)8-10-14-6-3-7-15-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane?
4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane has a molecular weight of 248.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 71327742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).