5-(propan-2-ylsulfanylmethyl)-1,3-dioxane

C8H16O2S — CID 146336781

IUPAC5-(propan-2-ylsulfanylmethyl)-1,3-dioxane
SMILESCC(C)SCC1COCOC1
InChIInChI=1S/C8H16O2S/c1-7(2)11-5-8-3-9-6-10-4-8/h7-8H,3-6H2,1-2H3
InChIKeyPAPWUBRAZZWRFB-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.75
Rot. Bonds3

About 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane

5-(propan-2-ylsulfanylmethyl)-1,3-dioxane (PubChem CID 146336781) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name5-(propan-2-ylsulfanylmethyl)-1,3-dioxane
PubChem CID146336781
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name5-(propan-2-ylsulfanylmethyl)-1,3-dioxane
SMILESCC(C)SCC1COCOC1
InChIInChI=1S/C8H16O2S/c1-7(2)11-5-8-3-9-6-10-4-8/h7-8H,3-6H2,1-2H3
InChIKeyPAPWUBRAZZWRFB-UHFFFAOYSA-N
XLogP1.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane?
The IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane (CID 146336781) is 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane.
What is the SMILES notation for 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane?
The canonical SMILES for 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane is CC(C)SCC1COCOC1.
What is the InChIKey of 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane?
The InChIKey is PAPWUBRAZZWRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)11-5-8-3-9-6-10-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane?
5-(propan-2-ylsulfanylmethyl)-1,3-dioxane has a molecular weight of 176.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfanylmethyl)-1,3-dioxane is sourced from PubChem (CID 146336781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).