5,5'-disulfanylidene-5H,5'H-2,2'-spirobi[[1,3]dithiolo[4,5-d]1,3-dithia-2-zincacyclopentane]-2,2-diuide; bis(tetraethylazanium)

• ChemBase ID: 302478
• Molecular Formular: C22H40N2S10Zn
• Molecular Mass: 718.5964
• Monoisotopic Mass: 715.96900129
• SMILES: CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.s1c(=S)sc2c1S[Zn-2]1(S2)Sc2c(S1)sc(=S)s2
• Canonical SMILES: S=c1sc2c(s1)S[Zn-2]1(S2)Sc2c(S1)sc(=S)s2.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
• InChI: InChI=1S/2C8H20N.2C3H2S5.Zn/c2*1-5-9(6-2,7-3)8-4;2*4-1-2(5)8-3(6)7-1;/h2*5-8H2,1-4H3;2*4-5H;/q2*+1;;;+2/p-4
• InChIKey: TXRIVAQWJHZFOT-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5'-disulfanylidene-5H,5'H-2,2'-spirobi[[1,3]dithiolo[4,5-d]1,3-dithia-2-zincacyclopentane]-2,2-diuide; bis(tetraethylazanium)
• IUPAC Traditional name: 5,5'-disulfanylidene-2,2'-spirobi[[1,3]dithiolo[4,5-d]1,3-dithia-2-zincacyclopentane]-2,2-diuide; bis(tetraethylammonium)
• Synonyms: Bis(tetraethylammonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate; 二(四乙基铵)二(2-硫代-1,3-二噻唑-4,5-二硫醇酸根)锌酸盐

Database IDs

• CAS Number: 72022-68-5
• EC Number: 000-000-0
• MDL Number: MFCD00623815
• Beilstein Number: 4900651

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.719
• LogD (pH = 7.4): 6.719
• Log P: 6.719
• Molar Refractivity: 140.6746 cm^3
• Polarizability: 43.884842 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 202-206°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Versatile building block for dithiole based heterocycles. For a review, see: Synthesis, 215 (1995).