ammonium 2-sulfanylacetate

• ChemBase ID: 108357
• Molecular Formular: C2H7NO2S
• Molecular Mass: 109.14748
• Monoisotopic Mass: 109.01974947
• SMILES: [NH4+].[O-]C(=O)CS
• Canonical SMILES: [O-]C(=O)CS.[NH4+]
• InChI: InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3
• InChIKey: ZZTCCAPMZLDHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-sulfanylacetate
• IUPAC Traditional name: ammonium thioglycolate
• Synonyms: Ammonium thioglycolate solution; Thioglycolic acid ammonium salt; AMMONIUM THIOGLYCOLATE, 50% IN WATER; Perm salt; Ammonium thioglycolate; 硫代乙醇酸铵 溶液; 巯基乙酸 铵盐

Database IDs

• CAS Number: 5421-46-5
• EC Number: 226-540-9
• MDL Number: MFCD00137451
• PubChem SID: 24846514; 162095474
• PubChem CID: 21534
• Chemspider ID: 20239
• Wikipedia Title: Ammonium_thioglycolate

CALCULATED PROPERTIES

• Acid pKa: 4.2001157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3153695
• LogD (pH = 7.4): -3.0313642
• Log P: 0.003219707
• Molar Refractivity: 31.31 cm^3
• Polarizability: 7.956367 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AI7525000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: ~60% in H2O
• Linear Formula: HSCH2COONH4

DETAILS

Sigma Aldrich - 10010

Packaging
1 L in glass bottle