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

C6H9OPS2 — CID 89445805

IUPAC5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane
SMILESC#CC1CCP(=S)(OC)S1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-5-8(9,7-2)10-6/h1,6H,4-5H2,2H3
InChIKeyIMDHEDJNVZJHEX-UHFFFAOYSA-N
MW192.25 g/mol
LogP2.08
Rot. Bonds1

About 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane

5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane (PubChem CID 89445805) has the molecular formula C6H9OPS2 and a molecular weight of 192.25 g/mol. Its IUPAC name is 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane.

Molecular Properties

Compound Name5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane
PubChem CID89445805
Molecular FormulaC6H9OPS2
Molecular Weight192.25 g/mol
Exact Mass191.98
IUPAC Name5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane
SMILESC#CC1CCP(=S)(OC)S1
InChIInChI=1S/C6H9OPS2/c1-3-6-4-5-8(9,7-2)10-6/h1,6H,4-5H2,2H3
InChIKeyIMDHEDJNVZJHEX-UHFFFAOYSA-N
XLogP2.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 52.08
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-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
The IUPAC name of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane (CID 89445805) is 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane.
What is the SMILES notation for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
The canonical SMILES for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane is C#CC1CCP(=S)(OC)S1.
What is the InChIKey of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
The InChIKey is IMDHEDJNVZJHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9OPS2/c1-3-6-4-5-8(9,7-2)10-6/h1,6H,4-5H2,2H3.
What are the key properties of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane?
5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane has a molecular weight of 192.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphospholane is sourced from PubChem (CID 89445805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).