ethanethioamide

• ChemBase ID: 85603
• Molecular Formular: C2H5NS
• Molecular Mass: 75.1328
• Monoisotopic Mass: 75.01427017
• SMILES: S=C(N)C
• Canonical SMILES: CC(=S)N
• InChI: InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
• InChIKey: YUKQRDCYNOVPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethanethioamide
• IUPAC Traditional name: thioacetamide
• Synonyms: Thioacetamide, ACS; THIOACETAMIDE, REAGENT GRADE; Ethanethioamide; Thioacetamide; THIOACETAMIDE, ACS; acetothioamide; TAe; thioacetimidic acie; Te; TAM; Thioacetamide; 硫代乙酰胺, ACS; 乙硫酰胺; 硫代乙酰胺

Database IDs

• CAS Number: 62-55-5
• EC Number: 200-541-4
• MDL Number: MFCD00008070
• Beilstein Number: 506006
• Merck Index: 149319
• PubChem SID: 24849761; 24889097; 24850407; 162072719
• PubChem CID: 2723949
• CHEBI ID: 32497
• CHEMBL: 38737
• Chemspider ID: 2006126
• KEGG ID: C19302
• Unique Ingredient Identifier: 075T165X8M
• Wikipedia Title: Thioacetamide

CALCULATED PROPERTIES

• Acid pKa: 13.364675
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.14041874
• LogD (pH = 7.4): -0.14041832
• Log P: -0.14041874
• Molar Refractivity: 22.4568 cm^3
• Polarizability: 8.995365 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: : passes test2%; good, with hydrolysis in water; Soluble in water, ethanol
• Apperance: colourless crystals, slight mercaptan odor; Crystalline
• Melting Point: 108-112 °C(lit.); 110-114°C; 111-114 °C; 112-114°C; 112-114°C; 113°C; 113-114; 115 °C
• Boiling Point: decomp.
• Flash Point: ?°C
• Density: 1.269 g/cm3; 1.37

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C)
• Storage Warning: Carcinogenic/Harmful/Irritant/Stench
• RTECS: AC8925000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 45-22-36/38-52/53; R:22-36/38-45-52/53; R:22-36/38-45-58-52/53; R:22-58-36/38-45-52/53; R22 R36 R37 R45
• Safety Statements: 53-45-61; S:45-53-61; S:45-53-61-61; S45 S53
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: stench
• GHS Hazard statements: H302-H315-H319-H350-H412; H350-H302-H315-H319-H402-H412; H350-H302-H315-H319-H412
• GHS Precautionary statements: P201-P273-P305 + P351 + P338-P308 + P313; P280-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (RT); 95%; 97%; 98%; 99%
• Grade: ACS; ACS reagent; for the precipitation (of heavy metals); REAGENT; reagent grade
• Ignition Residue: ≤0.05% (as SO4)
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Linear Formula: CH3CSNH2

DETAILS

MP Biomedicals - 02100484

Crystalline
Useful for precipitation of heavy metals.

MP Biomedicals - 02152587

ACS Reagent Grade
Purity: ≥99%

MP Biomedicals - 05203057

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05201895

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 88450

Other Notes
Used e.g. for the decomposition of amino acid copper complexes1

Sigma Aldrich - 163678

Application
Hepatotoxin and carcinogen.1 An additive in enantioselective reduction of β-keto esters with immobilized baker′s yeast.2
Packaging
25, 100, 500 g in poly bottle

Sigma Aldrich - 172502

Packaging
25, 100, 500 g in poly bottle