bis(potassiosulfanyl)-1,3,4-thiadiazole

• ChemBase ID: 146785
• Molecular Formular: C2K2N2S3
• Molecular Mass: 226.4264
• Monoisotopic Mass: 225.84977437
• SMILES: c1(nnc(s1)S[K])S[K]
• Canonical SMILES: [K]Sc1nnc(s1)S[K]
• InChI: InChI=1S/C2H2N2S3.2K/c5-1-3-4-2(6)7-1;;/h(H,3,5)(H,4,6);;/q;2*+1/p-2
• InChIKey: GPWLFGDMYSVEGN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(potassiosulfanyl)-1,3,4-thiadiazole
• IUPAC Traditional name: bis(potassiosulfanyl)-1,3,4-thiadiazole
• Synonyms: 2,5-Dimercapto-1,3,4-thiadiazole dipotassium salt; Bismuthiol I dipotassium salt; Bismuththiol I dipotassium salt; 1,3,4-Thiadiazole-2,5-dithiol dipotassium salt; Bismuthiol I dipotassium salt; 2,5-二巯基-1,3,4-噻二唑 二钾盐; 2,5-二巯基噻二唑 二钾盐; 铋试剂I 二钾盐; 2,5-二硫基-1,3,4-噻二唑 二钾盐; 铋试剂I 二钾盐

Database IDs

• CAS Number: 4628-94-8
• EC Number: 225-043-4
• MDL Number: MFCD00003104
• Beilstein Number: 4917786
• PubChem SID: 24848411; 24844875; 162240977
• PubChem CID: 44717803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2972007
• LogD (pH = 7.4): -1.2972
• Log P: -1.2972
• Molar Refractivity: 30.68 cm^3
• Polarizability: 18.011194 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-276 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C2K2N2S3

DETAILS

Sigma Aldrich - 139432

Packaging
25 g in poly bottle