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10387-40-3 molecular structure
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potassium acetylsulfanide

ChemBase ID: 90363
Molecular Formular: C2H3KOS
Molecular Mass: 114.20792
Monoisotopic Mass: 113.9541674
SMILES and InChIs

SMILES:
O=C(C)[S-].[K+]
Canonical SMILES:
[S-]C(=O)C.[K+]
InChI:
InChI=1S/C2H4OS.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChIKey:
AFNBMGLGYSGFEZ-UHFFFAOYSA-M

Cite this record

CBID:90363 http://www.chembase.cn/molecule-90363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium acetylsulfanide
IUPAC Traditional name
potassium ion thioacetate
potassium thioacetate
Synonyms
potassium acetylsulfanide
Thioacetic acid potassium salt
Ethanethioic acid potassium salt
POTASSIUM THIOACETATE
Potassium thioacetate
Potassium ethanethioate
Thiolacetic acid potassium salt
Potassium thioacetate
MeCOSK
Potassium Ethanethioate
Potassium Thioethanoate
Potassium Thiolacetate
S-Potassium Thioacetate
乙硫羟酸 钾盐
硫代乙酸 钾盐
硫代醋酸 钾盐
硫代乙酸钾
CAS Number
10387-40-3
EC Number
233-848-7
MDL Number
MFCD00083065
MFCD00137704
Beilstein Number
4428862
3595448
PubChem SID
162077178
24854328
PubChem CID
4463282

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.6245457  H Acceptors
H Donor LogD (pH = 5.5) -0.8527387 
LogD (pH = 7.4) -0.8528124  Log P 0.29016864 
Molar Refractivity 19.7997 cm3 Polarizability 7.9425406 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>235°C (dec.) expand Show data source
173-176 °C(lit.) expand Show data source
173-176°C expand Show data source
240°C expand Show data source
ca 240°C dec. expand Show data source
Hydrophobicity(logP)
0.06 expand Show data source
Storage Condition
0°C, Desiccate, Store Under Nitrogen expand Show data source
Refrigerator expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
Irritant/Stench/Hygroscopic/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
UN3335 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
9 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3COSK expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02102712 external link
Purity: 98+%
Reagent used in preparation of thiols from halides
Sigma Aldrich - 241776 external link
Application
Palladium mediated coupling with aryl halides and triflates leading to S-arylthioacetates and derivatives.1
Reagent in the preparation of thiols from halides.
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - P698500 external link
Potassium Thioacetate is the potassium salt of Thioacetic Acid, a commonly used reagent in organic synthesis for the introduction of thiol groups in molecules.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chapman, J.H. et al.: J. Chem. Soc., 579 (1950)
  • • Reagent for the conversion of halides and sulfonates to thiols via the thiol acetates, thus avoiding the problem of sulfide formation: J. Chem. Soc., 579 (1950).
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PATENTS

PATENTS

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INTERNET

INTERNET

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