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

C7H15O3PS — CID 23415598

IUPAC5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCSCP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C7H15O3PS/c1-7(2)4-9-11(8,6-12-3)10-5-7/h4-6H2,1-3H3
InChIKeyXPWAFDLAIQWALS-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.57
Rot. Bonds2

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

5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 23415598) has the molecular formula C7H15O3PS and a molecular weight of 210.23 g/mol. Its IUPAC name is 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID23415598
Molecular FormulaC7H15O3PS
Molecular Weight210.23 g/mol
Exact Mass210.05
IUPAC Name5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCSCP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C7H15O3PS/c1-7(2)4-9-11(8,6-12-3)10-5-7/h4-6H2,1-3H3
InChIKeyXPWAFDLAIQWALS-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.57
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-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 23415598) is 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is CSCP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is XPWAFDLAIQWALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O3PS/c1-7(2)4-9-11(8,6-12-3)10-5-7/h4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 210.23 g/mol, XLogP of 2.57, 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-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 23415598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).