5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium

C9H23NO2PS2+ — CID 87615176

IUPAC5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium
SMILESCC1(C)COP(=S)(S)OC1.C[N+](C)(C)C
InChIInChI=1S/C5H11O2PS2.C4H12N/c1-5(2)3-6-8(9,10)7-4-5;1-5(2,3)4/h3-4H2,1-2H3,(H,9,10);1-4H3/q;+1
InChIKeyAPSMCHOAUJSNJF-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.54
Rot. Bonds

About 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium

5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium (PubChem CID 87615176) has the molecular formula C9H23NO2PS2+ and a molecular weight of 272.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium.

Molecular Properties

Compound Name5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium
PubChem CID87615176
Molecular FormulaC9H23NO2PS2+
Molecular Weight272.40 g/mol
Exact Mass272.09
IUPAC Name5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium
SMILESCC1(C)COP(=S)(S)OC1.C[N+](C)(C)C
InChIInChI=1S/C5H11O2PS2.C4H12N/c1-5(2)3-6-8(9,10)7-4-5;1-5(2,3)4/h3-4H2,1-2H3,(H,9,10);1-4H3/q;+1
InChIKeyAPSMCHOAUJSNJF-UHFFFAOYSA-N
XLogP2.54
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium?
The IUPAC name of 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium (CID 87615176) is 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium.
What is the SMILES notation for 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium?
The canonical SMILES for 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium is CC1(C)COP(=S)(S)OC1.C[N+](C)(C)C.
What is the InChIKey of 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium?
The InChIKey is APSMCHOAUJSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O2PS2.C4H12N/c1-5(2)3-6-8(9,10)7-4-5;1-5(2,3)4/h3-4H2,1-2H3,(H,9,10);1-4H3/q;+1.
What are the key properties of 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium?
5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium has a molecular weight of 272.40 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane;tetramethylazanium is sourced from PubChem (CID 87615176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).