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

C7H11O2PS — CID 88889655

IUPAC5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane
SMILESC#CC1CCP(=S)(OC)OC1
InChIInChI=1S/C7H11O2PS/c1-3-7-4-5-10(11,8-2)9-6-7/h1,7H,4-6H2,2H3
InChIKeyUJQXIDMZOATAGS-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.61
Rot. Bonds1

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

5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane (PubChem CID 88889655) has the molecular formula C7H11O2PS and a molecular weight of 190.20 g/mol. Its IUPAC name is 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane.

Molecular Properties

Compound Name5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane
PubChem CID88889655
Molecular FormulaC7H11O2PS
Molecular Weight190.20 g/mol
Exact Mass190.02
IUPAC Name5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane
SMILESC#CC1CCP(=S)(OC)OC1
InChIInChI=1S/C7H11O2PS/c1-3-7-4-5-10(11,8-2)9-6-7/h1,7H,4-6H2,2H3
InChIKeyUJQXIDMZOATAGS-UHFFFAOYSA-N
XLogP1.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.61
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-oxaphosphinane?
The IUPAC name of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane (CID 88889655) is 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane.
What is the SMILES notation for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane?
The canonical SMILES for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane is C#CC1CCP(=S)(OC)OC1.
What is the InChIKey of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane?
The InChIKey is UJQXIDMZOATAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2PS/c1-3-7-4-5-10(11,8-2)9-6-7/h1,7H,4-6H2,2H3.
What are the key properties of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane?
5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-oxaphosphinane has a molecular weight of 190.20 g/mol, XLogP of 1.61, 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-oxaphosphinane is sourced from PubChem (CID 88889655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).