4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium

C5H6OPS2+ — CID 89442278

IUPAC4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium
SMILESC#CC1CCO[P+](=S)S1
InChIInChI=1S/C5H6OPS2/c1-2-5-3-4-6-7(8)9-5/h1,5H,3-4H2/q+1
InChIKeyHQNAIPMASKFXQK-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.92
Rot. Bonds

About 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium

4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium (PubChem CID 89442278) has the molecular formula C5H6OPS2+ and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium.

Molecular Properties

Compound Name4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium
PubChem CID89442278
Molecular FormulaC5H6OPS2+
Molecular Weight177.21 g/mol
Exact Mass176.96
IUPAC Name4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium
SMILESC#CC1CCO[P+](=S)S1
InChIInChI=1S/C5H6OPS2/c1-2-5-3-4-6-7(8)9-5/h1,5H,3-4H2/q+1
InChIKeyHQNAIPMASKFXQK-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.92
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 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium?
The IUPAC name of 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium (CID 89442278) is 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium.
What is the SMILES notation for 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium?
The canonical SMILES for 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium is C#CC1CCO[P+](=S)S1.
What is the InChIKey of 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium?
The InChIKey is HQNAIPMASKFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OPS2/c1-2-5-3-4-6-7(8)9-5/h1,5H,3-4H2/q+1.
What are the key properties of 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium?
4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium has a molecular weight of 177.21 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium is sourced from PubChem (CID 89442278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).