Product Name

  • Name

    Thiamine disulfide

  • EINECS 200-644-4
  • CAS No. 67-16-3
  • Article Data3
  • CAS DataBase
  • Density 1.373 g/cm3
  • Solubility
  • Melting Point 177° with intense yellow coloration
  • Formula C24H34N8O4S2
  • Boiling Point 886.1 °C at 760 mmHg
  • Molecular Weight 562.717
  • Flash Point 489.7 °C
  • Transport Information
  • Appearance COA
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 67-16-3 (Thiamine disulfide)
  • Hazard Symbols
  • Synonyms Formamide,N,N'-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-(7CI,8CI);Aktivin;Algoneurina;Alitia S;Aneurin disulfide;Aneurinedisulfide;Apren S;Daiomin;Daisazin;Feidmin 5;N,N'-[Dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide;Neolamin;SSB1;TDS;TDS (neurotrope);Thiamidin F;Formamide,N,N'-[dithiobis[2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-;Thiaminedisulfide;Vitamin B1 disulfide;
  • PSA 235.28000
  • LogP 4.70820

Thiamine disulfide Chemical Properties

Molecule structure of Thiamine disulfide (CAS NO.67-16-3):
                           
IUPAC Name: N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-3-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl-5-hydroxypent-2-en-2-yl]formamide 
Molecular Weight: 562.70796 g/mol
Molecular Formula: C24H34N8O4S2 
Density: 1.373 g/cm3
Boiling Point: 886.1 °C at 760 mmHg
Flash Point: 489.7 °C
Index of Refraction: 1.668
Molar Refractivity: 152.73 cm3
Molar Volume: 409.5 cm3
Surface Tension: 73.7 dyne/cm  
Enthalpy of Vaporization: 134.93 kJ/mol 
Vapour Pressure: 1.13E-33 mmHg at 25 °C
XLogP3-AA: -0.5
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 13
Tautomer Count: 6
Exact Mass: 562.214443
MonoIsotopic Mass: 562.214443
Topological Polar Surface Area: 185
Heavy Atom Count: 38
Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)
Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCO)\CCO)/C)C=O
InChI: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+
InChIKey: GFEGEDUIIYDMOX-YHARCJFQSA-N
EINECS: 200-644-4
Product Categories of Thiamine disulfide (CAS NO.67-16-3): Biochemistry; Vitamin Derivatives; Vitamins; Vitamins and derivatives

Thiamine disulfide Toxicity Data With Reference

1.    

ivn-rat LD50:1250 mg/kg

     AEPPAE    Naunyn-Schmiedeberg’s Archiv fuer Experimentelle Pathologie und Pharmakologie. 236 (1959),149.

Thiamine disulfide Consensus Reports

Reported in EPA TSCA Inventory.

Thiamine disulfide Safety Profile

Moderately toxic by intravenous route. When heated to decomposition it emits toxic vapors of NOx and SOx.
RTECS: LQ2715000

Thiamine disulfide Specification

 Thiamine disulfide (CAS NO.67-16-3) is also named as Algoneurina ; Daiomin ; N,N'-(Dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl)bis(N-(4-amino-2-methyl-5-pyrimidinyl)methyl))formamide ; TDS ; Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)- .

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