5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C7H15O4PS — CID 23415597

IUPAC5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCS(=O)CP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C7H15O4PS/c1-7(2)4-10-12(8,11-5-7)6-13(3)9/h4-6H2,1-3H3
InChIKeyAUXPOIUOCCGODE-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.59
Rot. Bonds2

About 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 23415597) has the molecular formula C7H15O4PS and a molecular weight of 226.23 g/mol. Its IUPAC name is 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID23415597
Molecular FormulaC7H15O4PS
Molecular Weight226.23 g/mol
Exact Mass226.04
IUPAC Name5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCS(=O)CP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C7H15O4PS/c1-7(2)4-10-12(8,11-5-7)6-13(3)9/h4-6H2,1-3H3
InChIKeyAUXPOIUOCCGODE-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 23415597) is 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is CS(=O)CP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is AUXPOIUOCCGODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4PS/c1-7(2)4-10-12(8,11-5-7)6-13(3)9/h4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 226.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(methylsulfinylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 23415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).