hydroxy-oxo-prop-2-enylsulfanylphosphanium

C3H6O2PS+ — CID 87729490

IUPAChydroxy-oxo-prop-2-enylsulfanylphosphanium
SMILESC=CCS[P+](=O)O
InChIInChI=1S/C3H5O2PS/c1-2-3-7-6(4)5/h2H,1,3H2/p+1
InChIKeyKQNIXHKVVOLDIW-UHFFFAOYSA-O
MW137.12 g/mol
LogP1.56
Rot. Bonds3

About hydroxy-oxo-prop-2-enylsulfanylphosphanium

hydroxy-oxo-prop-2-enylsulfanylphosphanium (PubChem CID 87729490) has the molecular formula C3H6O2PS+ and a molecular weight of 137.12 g/mol. Its IUPAC name is hydroxy-oxo-prop-2-enylsulfanylphosphanium.

Molecular Properties

Compound Namehydroxy-oxo-prop-2-enylsulfanylphosphanium
PubChem CID87729490
Molecular FormulaC3H6O2PS+
Molecular Weight137.12 g/mol
Exact Mass136.98
IUPAC Namehydroxy-oxo-prop-2-enylsulfanylphosphanium
SMILESC=CCS[P+](=O)O
InChIInChI=1S/C3H5O2PS/c1-2-3-7-6(4)5/h2H,1,3H2/p+1
InChIKeyKQNIXHKVVOLDIW-UHFFFAOYSA-O
XLogP1.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.12
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-prop-2-enylsulfanylphosphanium?
The IUPAC name of hydroxy-oxo-prop-2-enylsulfanylphosphanium (CID 87729490) is hydroxy-oxo-prop-2-enylsulfanylphosphanium.
What is the SMILES notation for hydroxy-oxo-prop-2-enylsulfanylphosphanium?
The canonical SMILES for hydroxy-oxo-prop-2-enylsulfanylphosphanium is C=CCS[P+](=O)O.
What is the InChIKey of hydroxy-oxo-prop-2-enylsulfanylphosphanium?
The InChIKey is KQNIXHKVVOLDIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H5O2PS/c1-2-3-7-6(4)5/h2H,1,3H2/p+1.
What are the key properties of hydroxy-oxo-prop-2-enylsulfanylphosphanium?
hydroxy-oxo-prop-2-enylsulfanylphosphanium has a molecular weight of 137.12 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-prop-2-enylsulfanylphosphanium is sourced from PubChem (CID 87729490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).