5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide

C8H13OPS2 — CID 89446330

IUPAC5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1C(C)SP(C)(=O)SC1C
InChIInChI=1S/C8H13OPS2/c1-5-8-6(2)11-10(4,9)12-7(8)3/h1,6-8H,2-4H3
InChIKeyVOOOPZXRVHHPGQ-UHFFFAOYSA-N
MW220.30 g/mol
LogP3.32
Rot. Bonds

About 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide

5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (PubChem CID 89446330) has the molecular formula C8H13OPS2 and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
PubChem CID89446330
Molecular FormulaC8H13OPS2
Molecular Weight220.30 g/mol
Exact Mass220.01
IUPAC Name5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide
SMILESC#CC1C(C)SP(C)(=O)SC1C
InChIInChI=1S/C8H13OPS2/c1-5-8-6(2)11-10(4,9)12-7(8)3/h1,6-8H,2-4H3
InChIKeyVOOOPZXRVHHPGQ-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.32
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'}

Analyze 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 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-1,3,2λ5-dithiaphosphinane 2-oxide?
The IUPAC name of 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide (CID 89446330) is 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide.
What is the SMILES notation for 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The canonical SMILES for 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is C#CC1C(C)SP(C)(=O)SC1C.
What is the InChIKey of 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
The InChIKey is VOOOPZXRVHHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13OPS2/c1-5-8-6(2)11-10(4,9)12-7(8)3/h1,6-8H,2-4H3.
What are the key properties of 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide?
5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide has a molecular weight of 220.30 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4,6-trimethyl-1,3,2λ5-dithiaphosphinane 2-oxide is sourced from PubChem (CID 89446330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).