5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide

C8H13O2PS — CID 88889729

IUPAC5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1(C)COP(C)(=O)SC1C
InChIInChI=1S/C8H13O2PS/c1-5-8(3)6-10-11(4,9)12-7(8)2/h1,7H,6H2,2-4H3
InChIKeyDAEMFQMOOCJWNH-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.60
Rot. Bonds

About 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide

5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide (PubChem CID 88889729) has the molecular formula C8H13O2PS and a molecular weight of 204.23 g/mol. Its IUPAC name is 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide
PubChem CID88889729
Molecular FormulaC8H13O2PS
Molecular Weight204.23 g/mol
Exact Mass204.04
IUPAC Name5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESC#CC1(C)COP(C)(=O)SC1C
InChIInChI=1S/C8H13O2PS/c1-5-8(3)6-10-11(4,9)12-7(8)2/h1,7H,6H2,2-4H3
InChIKeyDAEMFQMOOCJWNH-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.60
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 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide (CID 88889729) is 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide is C#CC1(C)COP(C)(=O)SC1C.
What is the InChIKey of 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The InChIKey is DAEMFQMOOCJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2PS/c1-5-8(3)6-10-11(4,9)12-7(8)2/h1,7H,6H2,2-4H3.
What are the key properties of 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide has a molecular weight of 204.23 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4,5-trimethyl-1,3,2λ5-oxathiaphosphinane 2-oxide is sourced from PubChem (CID 88889729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).