5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide

C9H15OPS — CID 89446353

IUPAC5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1C(C)CP(C)(=O)SC1C
InChIInChI=1S/C9H15OPS/c1-5-9-7(2)6-11(4,10)12-8(9)3/h1,7-9H,6H2,2-4H3
InChIKeyQEILZCVIXMPSCC-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.92
Rot. Bonds

About 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide

5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide (PubChem CID 89446353) has the molecular formula C9H15OPS and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide
PubChem CID89446353
Molecular FormulaC9H15OPS
Molecular Weight202.26 g/mol
Exact Mass202.06
IUPAC Name5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide
SMILESC#CC1C(C)CP(C)(=O)SC1C
InChIInChI=1S/C9H15OPS/c1-5-9-7(2)6-11(4,10)12-8(9)3/h1,7-9H,6H2,2-4H3
InChIKeyQEILZCVIXMPSCC-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide (CID 89446353) is 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide is C#CC1C(C)CP(C)(=O)SC1C.
What is the InChIKey of 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide?
The InChIKey is QEILZCVIXMPSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15OPS/c1-5-9-7(2)6-11(4,10)12-8(9)3/h1,7-9H,6H2,2-4H3.
What are the key properties of 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide?
5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide has a molecular weight of 202.26 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4,6-trimethyl-1,2λ5-thiaphosphinane 2-oxide is sourced from PubChem (CID 89446353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).