1-oxa-3-thia-2-calcacyclopentan-5-one trihydrate

• ChemBase ID: 158770
• Molecular Formular: C2H8CaO5S
• Molecular Mass: 184.22492
• Monoisotopic Mass: 183.97183534
• SMILES: C1C(=O)O[Ca]S1.O.O.O
• Canonical SMILES: O=C1CS[Ca]O1.O.O.O
• InChI: InChI=1S/C2H4O2S.Ca.3H2O/c3-2(4)1-5;;;;/h5H,1H2,(H,3,4);;3*1H2/q;+2;;;/p-2
• InChIKey: LXFGCHNAIROWHI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-3-thia-2-calcacyclopentan-5-one trihydrate
• IUPAC Traditional name: calcium thioglycollate trihydrate
• Synonyms: Thioglycolic acid calcium salt; Calcium thioglycolate trihydrate; 巯基乙酸 钙盐; 巯基乙酸钙 三水合物

Database IDs

• CAS Number: 65208-41-5
• EC Number: 212-402-5
• MDL Number: MFCD00150707
• Beilstein Number: 3755791
• PubChem SID: 24852735; 162252906
• PubChem CID: 71312683

CALCULATED PROPERTIES

• Acid pKa: 15.37465
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.312
• LogD (pH = 7.4): -0.312
• Log P: -0.312
• Molar Refractivity: 18.6472 cm^3
• Polarizability: 10.344074 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (RT)
• Grade: purum p.a.
• Cation Traces: Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; Na: ≤1000 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤1000 mg/kg; sulfate (SO42-): ≤200 mg/kg
• Quality: crystallized
• Linear Formula: -SCH2COOCa+ · 3H2O