2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane

C11H16O2S — CID 22902024

IUPAC2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane
SMILESCC1(C)COC(C)(c2ccsc2)OC1
InChIInChI=1S/C11H16O2S/c1-10(2)7-12-11(3,13-8-10)9-4-5-14-6-9/h4-6H,7-8H2,1-3H3
InChIKeyKLMVIFDEFXGKPH-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.99
Rot. Bonds1

About 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane

2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane (PubChem CID 22902024) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane
PubChem CID22902024
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane
SMILESCC1(C)COC(C)(c2ccsc2)OC1
InChIInChI=1S/C11H16O2S/c1-10(2)7-12-11(3,13-8-10)9-4-5-14-6-9/h4-6H,7-8H2,1-3H3
InChIKeyKLMVIFDEFXGKPH-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane (CID 22902024) is 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane is CC1(C)COC(C)(c2ccsc2)OC1.
What is the InChIKey of 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane?
The InChIKey is KLMVIFDEFXGKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-10(2)7-12-11(3,13-8-10)9-4-5-14-6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane?
2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane has a molecular weight of 212.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-thiophen-3-yl-1,3-dioxane is sourced from PubChem (CID 22902024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).