ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium

C5H8OPS2+ — CID 88831786

IUPACethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium
SMILESC#CCS[P+](=S)OCC
InChIInChI=1S/C5H8OPS2/c1-3-5-9-7(8)6-4-2/h1H,4-5H2,2H3/q+1
InChIKeyWWZBEWAGQFIEPC-UHFFFAOYSA-N
MW179.23 g/mol
LogP2.16
Rot. Bonds4

About ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium

ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium (PubChem CID 88831786) has the molecular formula C5H8OPS2+ and a molecular weight of 179.23 g/mol. Its IUPAC name is ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium.

Molecular Properties

Compound Nameethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium
PubChem CID88831786
Molecular FormulaC5H8OPS2+
Molecular Weight179.23 g/mol
Exact Mass178.97
IUPAC Nameethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium
SMILESC#CCS[P+](=S)OCC
InChIInChI=1S/C5H8OPS2/c1-3-5-9-7(8)6-4-2/h1H,4-5H2,2H3/q+1
InChIKeyWWZBEWAGQFIEPC-UHFFFAOYSA-N
XLogP2.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 52.16
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 ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium?
The IUPAC name of ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium (CID 88831786) is ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium.
What is the SMILES notation for ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium?
The canonical SMILES for ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium is C#CCS[P+](=S)OCC.
What is the InChIKey of ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium?
The InChIKey is WWZBEWAGQFIEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OPS2/c1-3-5-9-7(8)6-4-2/h1H,4-5H2,2H3/q+1.
What are the key properties of ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium?
ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium has a molecular weight of 179.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-prop-2-ynylsulfanyl-sulfanylidenephosphanium is sourced from PubChem (CID 88831786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).