2-(methylsulfinylmethyl)-1,3-dioxane

C6H12O3S — CID 54158171

IUPAC2-(methylsulfinylmethyl)-1,3-dioxane
SMILESCS(=O)CC1OCCCO1
InChIInChI=1S/C6H12O3S/c1-10(7)5-6-8-3-2-4-9-6/h6H,2-5H2,1H3
InChIKeyOMNISEWTXKYIQU-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.13
Rot. Bonds2

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

2-(methylsulfinylmethyl)-1,3-dioxane (PubChem CID 54158171) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)-1,3-dioxane
PubChem CID54158171
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-(methylsulfinylmethyl)-1,3-dioxane
SMILESCS(=O)CC1OCCCO1
InChIInChI=1S/C6H12O3S/c1-10(7)5-6-8-3-2-4-9-6/h6H,2-5H2,1H3
InChIKeyOMNISEWTXKYIQU-UHFFFAOYSA-N
XLogP0.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)-1,3-dioxane?
The IUPAC name of 2-(methylsulfinylmethyl)-1,3-dioxane (CID 54158171) is 2-(methylsulfinylmethyl)-1,3-dioxane.
What is the SMILES notation for 2-(methylsulfinylmethyl)-1,3-dioxane?
The canonical SMILES for 2-(methylsulfinylmethyl)-1,3-dioxane is CS(=O)CC1OCCCO1.
What is the InChIKey of 2-(methylsulfinylmethyl)-1,3-dioxane?
The InChIKey is OMNISEWTXKYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-10(7)5-6-8-3-2-4-9-6/h6H,2-5H2,1H3.
What are the key properties of 2-(methylsulfinylmethyl)-1,3-dioxane?
2-(methylsulfinylmethyl)-1,3-dioxane has a molecular weight of 164.23 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)-1,3-dioxane is sourced from PubChem (CID 54158171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).