potassium acetylsulfanide

• ChemBase ID: 90363
• Molecular Formular: C2H3KOS
• Molecular Mass: 114.20792
• Monoisotopic Mass: 113.9541674
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 10387-40-3
• EC Number: 233-848-7
• MDL Number: MFCD00137704; MFCD00083065
• Beilstein Number: 3595448; 4428862
• PubChem SID: 162077178; 24854328
• PubChem CID: 4463282

CALCULATED PROPERTIES

• Acid pKa: 0.6245457
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.8527387
• LogD (pH = 7.4): -0.8528124
• Log P: 0.29016864
• Molar Refractivity: 19.7997 cm^3
• Polarizability: 7.9425406 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >235°C (dec.); 173-176 °C(lit.); 173-176°C; 240°C; ca 240°C dec.
• Hydrophobicity(logP): 0.06

Safety Information

• Storage Condition: 0°C, Desiccate, Store Under Nitrogen; Refrigerator
• Storage Warning: Air Sensitive & Hygroscopic; Irritant/Stench/Hygroscopic/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811; UN3335
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 95%; 98%
• Linear Formula: CH3COSK

DETAILS

MP Biomedicals - 02102712

Purity: 98+%
Reagent used in preparation of thiols from halides

Sigma Aldrich - 241776

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

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

• 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).