5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane

C12H22O2S2 — CID 24977691

IUPAC5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC(CCC2SCCCS2)CO1
InChIInChI=1S/C12H22O2S2/c1-12(2)13-8-10(9-14-12)4-5-11-15-6-3-7-16-11/h10-11H,3-9H2,1-2H3
InChIKeySWVYPPFNRYAQIE-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.36
Rot. Bonds3

About 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane

5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane (PubChem CID 24977691) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
PubChem CID24977691
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC(CCC2SCCCS2)CO1
InChIInChI=1S/C12H22O2S2/c1-12(2)13-8-10(9-14-12)4-5-11-15-6-3-7-16-11/h10-11H,3-9H2,1-2H3
InChIKeySWVYPPFNRYAQIE-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[2-(1,3-dithian-2-yl)ethyl]-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 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane (CID 24977691) is 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane is CC1(C)OCC(CCC2SCCCS2)CO1.
What is the InChIKey of 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is SWVYPPFNRYAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-12(2)13-8-10(9-14-12)4-5-11-15-6-3-7-16-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane?
5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 262.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 24977691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).