potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane

C9H12KO2PS2 — CID 70633644

IUPACpotassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
SMILESCCOP([O-])(=S)SCc1ccccc1.[K+]
InChIInChI=1S/C9H13O2PS2.K/c1-2-11-12(10,13)14-8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,10,13);/q;+1/p-1
InChIKeyPQGNVHBMVURRBC-UHFFFAOYSA-M
MW286.40 g/mol
LogP-0.45
Rot. Bonds5

About potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane

potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane (PubChem CID 70633644) has the molecular formula C9H12KO2PS2 and a molecular weight of 286.40 g/mol. Its IUPAC name is potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namepotassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
PubChem CID70633644
Molecular FormulaC9H12KO2PS2
Molecular Weight286.40 g/mol
Exact Mass285.97
IUPAC Namepotassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
SMILESCCOP([O-])(=S)SCc1ccccc1.[K+]
InChIInChI=1S/C9H13O2PS2.K/c1-2-11-12(10,13)14-8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,10,13);/q;+1/p-1
InChIKeyPQGNVHBMVURRBC-UHFFFAOYSA-M
XLogP-0.45
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane?
The IUPAC name of potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane (CID 70633644) is potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane is CCOP([O-])(=S)SCc1ccccc1.[K+].
What is the InChIKey of potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane?
The InChIKey is PQGNVHBMVURRBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13O2PS2.K/c1-2-11-12(10,13)14-8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,10,13);/q;+1/p-1.
What are the key properties of potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane?
potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane has a molecular weight of 286.40 g/mol, XLogP of -0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 70633644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).