4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide

C6H9OPS2 — CID 89445863

IUPAC4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide
SMILESC#CC1CSP(=O)(SC)C1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-8(7,9-2)10-5-6/h1,6H,4-5H2,2H3
InChIKeyCEXYMSDCCMHFSM-UHFFFAOYSA-N
MW192.25 g/mol
LogP2.54
Rot. Bonds1

About 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide

4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide (PubChem CID 89445863) has the molecular formula C6H9OPS2 and a molecular weight of 192.25 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide
PubChem CID89445863
Molecular FormulaC6H9OPS2
Molecular Weight192.25 g/mol
Exact Mass191.98
IUPAC Name4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide
SMILESC#CC1CSP(=O)(SC)C1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-8(7,9-2)10-5-6/h1,6H,4-5H2,2H3
InChIKeyCEXYMSDCCMHFSM-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 52.54
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 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 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 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide?
The IUPAC name of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide (CID 89445863) is 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide is C#CC1CSP(=O)(SC)C1.
What is the InChIKey of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide?
The InChIKey is CEXYMSDCCMHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS2/c1-3-6-4-8(7,9-2)10-5-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide?
4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide has a molecular weight of 192.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfanyl-1,2λ5-thiaphospholane 2-oxide is sourced from PubChem (CID 89445863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).