1,3,4-thiadiazole-2,5-dithiol

• ChemBase ID: 35465
• Molecular Formular: C2H2N2S3
• Molecular Mass: 150.24568
• Monoisotopic Mass: 149.93801107
• SMILES: s1c(nnc1S)S
• Canonical SMILES: Sc1nnc(s1)S
• InChI: InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)
• InChIKey: BIGYLAKFCGVRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-thiadiazole-2,5-dithiol
• IUPAC Traditional name: 1,3,4-thiadiazole-2,5-dithiol
• Synonyms: Bismuththiol I; 1,3,4-Thiadiazole-2,5-dithiol; 1,3,4-Thiadiazole-2,5-dithiol; 1,3,4-Thiadiazole-2,5-dithiol; Bismuthiol I; 2,5-Dimercapto-1,3,4-thiadiazole; Bismuthiol I; 2,5-Dimercapto-1,3,4-thiadiazole; 2,5-二巯基噻二唑; 2,5-二硫基-1,3,4-噻二唑; 铋试剂 I; 2,5-二硫基-1,3,4-噻二唑; 铋试剂 I; 2,5-二巯基-1,3,4-噻二唑

Database IDs

• CAS Number: 1072-71-5
• EC Number: 214-014-1
• MDL Number: MFCD00003103
• Beilstein Number: 113444
• PubChem SID: 160998772; 24849080; 24893399
• PubChem CID: 2723630

CALCULATED PROPERTIES

• Acid pKa: 5.7661357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1221135
• LogD (pH = 7.4): -0.19579072
• Log P: 1.3032063
• Molar Refractivity: 36.3554 cm^3
• Polarizability: 13.475303 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164(dec.)°C; 162 °C (dec.)(lit.); ca 162°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold; IRRITANT
• RTECS: XI3850000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 36
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H335-H318; H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC); 98%
• Cation Traces: Bi: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤10 mg/kg; Mn: ≤10 mg/kg; Mo: ≤10 mg/kg; Ni: ≤10 mg/kg; Pb: ≤5 mg/kg
• Quality: for spectrophotometric det. of Bi, Cu, Pb, Sb
• Empirical Formula (Hill Notation): C2H2N2S3

DETAILS

Sigma Aldrich - D129003

Application
Reagent for the determination of bismuth, copper and lead.
Packaging
100 g in glass bottle

Sigma Aldrich - 15100

General description
Visit our Titration Center to learn more.
Other Notes
Determination of bismuth and palladium1,2,3

REFERENCES

• Reagent for bismuth.