2-(3-ethylsulfanylphenyl)-1,3-dioxane

C12H16O2S — CID 176697610

IUPAC2-(3-ethylsulfanylphenyl)-1,3-dioxane
SMILESCCSc1cccc(C2OCCCO2)c1
InChIInChI=1S/C12H16O2S/c1-2-15-11-6-3-5-10(9-11)12-13-7-4-8-14-12/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyFWJSVXJQKHNWRO-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.23
Rot. Bonds3

About 2-(3-ethylsulfanylphenyl)-1,3-dioxane

2-(3-ethylsulfanylphenyl)-1,3-dioxane (PubChem CID 176697610) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-(3-ethylsulfanylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(3-ethylsulfanylphenyl)-1,3-dioxane
PubChem CID176697610
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-(3-ethylsulfanylphenyl)-1,3-dioxane
SMILESCCSc1cccc(C2OCCCO2)c1
InChIInChI=1S/C12H16O2S/c1-2-15-11-6-3-5-10(9-11)12-13-7-4-8-14-12/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyFWJSVXJQKHNWRO-UHFFFAOYSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylphenyl)-1,3-dioxane?
The IUPAC name of 2-(3-ethylsulfanylphenyl)-1,3-dioxane (CID 176697610) is 2-(3-ethylsulfanylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(3-ethylsulfanylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(3-ethylsulfanylphenyl)-1,3-dioxane is CCSc1cccc(C2OCCCO2)c1.
What is the InChIKey of 2-(3-ethylsulfanylphenyl)-1,3-dioxane?
The InChIKey is FWJSVXJQKHNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-15-11-6-3-5-10(9-11)12-13-7-4-8-14-12/h3,5-6,9,12H,2,4,7-8H2,1H3.
What are the key properties of 2-(3-ethylsulfanylphenyl)-1,3-dioxane?
2-(3-ethylsulfanylphenyl)-1,3-dioxane has a molecular weight of 224.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylphenyl)-1,3-dioxane is sourced from PubChem (CID 176697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).