6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane

C6H9OPS3 — CID 89441614

IUPAC6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
SMILESC#CC1CCSP(=S)(SC)O1
InChIInChI=1S/C6H9OPS3/c1-3-6-4-5-11-8(9,7-6)10-2/h1,6H,4-5H2,2H3
InChIKeyOFXHTZZAFNERNA-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.73
Rot. Bonds1

About 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane

6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane (PubChem CID 89441614) has the molecular formula C6H9OPS3 and a molecular weight of 224.31 g/mol. Its IUPAC name is 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane.

Molecular Properties

Compound Name6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
PubChem CID89441614
Molecular FormulaC6H9OPS3
Molecular Weight224.31 g/mol
Exact Mass223.96
IUPAC Name6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
SMILESC#CC1CCSP(=S)(SC)O1
InChIInChI=1S/C6H9OPS3/c1-3-6-4-5-11-8(9,7-6)10-2/h1,6H,4-5H2,2H3
InChIKeyOFXHTZZAFNERNA-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
The IUPAC name of 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane (CID 89441614) is 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane.
What is the SMILES notation for 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
The canonical SMILES for 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane is C#CC1CCSP(=S)(SC)O1.
What is the InChIKey of 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
The InChIKey is OFXHTZZAFNERNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS3/c1-3-6-4-5-11-8(9,7-6)10-2/h1,6H,4-5H2,2H3.
What are the key properties of 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane has a molecular weight of 224.31 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane is sourced from PubChem (CID 89441614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).