5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide

C5H7O3PS — CID 89441955

IUPAC5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1COP(=O)(O)SC1
InChIInChI=1S/C5H7O3PS/c1-2-5-3-8-9(6,7)10-4-5/h1,5H,3-4H2,(H,6,7)
InChIKeyNGFQBPAZSOZGEL-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.10
Rot. Bonds

About 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide

5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide (PubChem CID 89441955) has the molecular formula C5H7O3PS and a molecular weight of 178.15 g/mol. Its IUPAC name is 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide
PubChem CID89441955
Molecular FormulaC5H7O3PS
Molecular Weight178.15 g/mol
Exact Mass177.99
IUPAC Name5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1COP(=O)(O)SC1
InChIInChI=1S/C5H7O3PS/c1-2-5-3-8-9(6,7)10-4-5/h1,5H,3-4H2,(H,6,7)
InChIKeyNGFQBPAZSOZGEL-UHFFFAOYSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.10
H-Bond Donors ≤ 51
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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Related Compounds

5-Ethynyl-2-methyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446017
5-Ethynyl-2-methylsulfanyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446175
5-Ethynyl-2-methoxy-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446192
6-Ethynyl-2-hydroxy-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89703492
4-Ethynyl-2-hydroxy-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89703512

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide (CID 89441955) is 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide is C#CC1COP(=O)(O)SC1.
What is the InChIKey of 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide?
The InChIKey is NGFQBPAZSOZGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O3PS/c1-2-5-3-8-9(6,7)10-4-5/h1,5H,3-4H2,(H,6,7).
What are the key properties of 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide?
5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide has a molecular weight of 178.15 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-hydroxy-1,3,2λ5-oxathiaphosphinane 2-oxide is sourced from PubChem (CID 89441955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).