4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane

C8H9OPS2 — CID 89446629

IUPAC4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane
SMILESC#CC1CP(=S)(SC)OC1C#C
InChIInChI=1S/C8H9OPS2/c1-4-7-6-10(11,12-3)9-8(7)5-2/h1-2,7-8H,6H2,3H3
InChIKeyMLYZTRUXACVXND-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.94
Rot. Bonds1

About 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane

4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane (PubChem CID 89446629) has the molecular formula C8H9OPS2 and a molecular weight of 216.27 g/mol. Its IUPAC name is 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane.

Molecular Properties

Compound Name4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane
PubChem CID89446629
Molecular FormulaC8H9OPS2
Molecular Weight216.27 g/mol
Exact Mass215.98
IUPAC Name4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane
SMILESC#CC1CP(=S)(SC)OC1C#C
InChIInChI=1S/C8H9OPS2/c1-4-7-6-10(11,12-3)9-8(7)5-2/h1-2,7-8H,6H2,3H3
InChIKeyMLYZTRUXACVXND-UHFFFAOYSA-N
XLogP1.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane?
The IUPAC name of 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane (CID 89446629) is 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane.
What is the SMILES notation for 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane?
The canonical SMILES for 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane is C#CC1CP(=S)(SC)OC1C#C.
What is the InChIKey of 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane?
The InChIKey is MLYZTRUXACVXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9OPS2/c1-4-7-6-10(11,12-3)9-8(7)5-2/h1-2,7-8H,6H2,3H3.
What are the key properties of 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane?
4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane has a molecular weight of 216.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-oxaphospholane is sourced from PubChem (CID 89446629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).