4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane

C6H9OPS2 — CID 89445867

IUPAC4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane
SMILESC#CC1CSP(=S)(OC)C1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-8(9,7-2)10-5-6/h1,6H,4-5H2,2H3
InChIKeyBVQCYNBUERNEFA-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.94
Rot. Bonds1

About 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane

4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane (PubChem CID 89445867) has the molecular formula C6H9OPS2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane
PubChem CID89445867
Molecular FormulaC6H9OPS2
Molecular Weight192.24 g/mol
Exact Mass191.98
IUPAC Name4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane
SMILESC#CC1CSP(=S)(OC)C1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-8(9,7-2)10-5-6/h1,6H,4-5H2,2H3
InChIKeyBVQCYNBUERNEFA-UHFFFAOYSA-N
XLogP1.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.94
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-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane with MolForge

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

Launch Full Analysis

Related Compounds

4-Ethynyl-2-methoxy-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889999
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-oxaphospholane
CID 89445723
5-Ethynyl-2-methoxy-2-sulfanylidene-1,2lambda5-thiaphospholane
CID 89445805
4-Ethynyl-2-methoxy-1,2lambda5-thiaphospholane 2-oxide
CID 89445835
4-Ethynyl-2-methylsulfanyl-1,2lambda5-thiaphospholane 2-oxide
CID 89445863
5-Ethynyl-2-methoxy-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 89446210

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
The IUPAC name of 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane (CID 89445867) is 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane.
What is the SMILES notation for 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
The canonical SMILES for 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane is C#CC1CSP(=S)(OC)C1.
What is the InChIKey of 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
The InChIKey is BVQCYNBUERNEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS2/c1-3-6-4-8(9,7-2)10-5-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane has a molecular weight of 192.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane is sourced from PubChem (CID 89445867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).