8-methylsulfonyl-1,4-dioxaspiro[4.5]decane

C9H16O4S — CID 68587451

IUPAC8-methylsulfonyl-1,4-dioxaspiro[4.5]decane
SMILESCS(=O)(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C9H16O4S/c1-14(10,11)8-2-4-9(5-3-8)12-6-7-13-9/h8H,2-7H2,1H3
InChIKeyAKXRGVSSUHGGBC-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.72
Rot. Bonds1

About 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane

8-methylsulfonyl-1,4-dioxaspiro[4.5]decane (PubChem CID 68587451) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-methylsulfonyl-1,4-dioxaspiro[4.5]decane
PubChem CID68587451
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name8-methylsulfonyl-1,4-dioxaspiro[4.5]decane
SMILESCS(=O)(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C9H16O4S/c1-14(10,11)8-2-4-9(5-3-8)12-6-7-13-9/h8H,2-7H2,1H3
InChIKeyAKXRGVSSUHGGBC-UHFFFAOYSA-N
XLogP0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane (CID 68587451) is 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane is CS(=O)(=O)C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is AKXRGVSSUHGGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-14(10,11)8-2-4-9(5-3-8)12-6-7-13-9/h8H,2-7H2,1H3.
What are the key properties of 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane?
8-methylsulfonyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 220.29 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 68587451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).