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

Reported in EPA TSCA Inventory.

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

 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)- .