DITHIADENOXIDE

Molecule structure of Dithiadenoxide (CAS NO.153049-45-7):

Molecular Weight: 433.54102 g/mol
Molecular Formula: C₂₁H₂₃NO₅S₂ 
Boiling Point: 504.8 °C at 760 mmHg
Flash Point: 259.1 °C
Enthalpy of Vaporization: 77.43 kJ/mol
Vapour Pressure: 2.57E-10 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 5
Exact Mass: 433.101764
MonoIsotopic Mass: 433.101764
Topological Polar Surface Area: 94.9
Heavy Atom Count: 29
Complexity: 540
Undefined Atom StereoCenter Count: 1
Defined Bond StereoCenter Count: 2 
Covalently-Bonded Unit Count: 2 
Canonical SMILES: CN(C)CCC=C1C2=C(SC=C2)S(=O)CC3=CC=CC=C31.C(=CC(=O)O)C(=O)O
Isomeric SMILES: CN(C)CC/C=C\1/C2=C(SC=C2)S(=O)CC3=CC=CC=C31.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C17H19NOS2.C4H4O4/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;5-3(6)1-2-4(7)8/h3-4,6-9,11H,5,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-8+;2-1+
InChIKey of Dithiadenoxide (CAS NO.153049-45-7): JKVHIZIIFJKVOD-IXPLEDEHSA-N

A poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NO_x and SO_x.

 Dithiadenoxide (CAS NO.153049-45-7) is also named as Dithiadenoxid hydrogen maleate ; Dithiadenoxid hydrogen maleate [Czech] ; 1-Propanamine, N,N-dimethyl-3-(10-oxidothieno(2,3-c)(2)benzothiepin-4(9H)-ylidene)-, (3E)-,(2Z)-2-butenedioate (1:1) ; 1-Propanamine, N,N-dimethyl-3-(10-oxidothieno(2,3-c)(2)benzothiepin-4(9H)-ylidene)-, (E)-, (Z)-2-butenedioate (1:1) ; 1-Propanamine, N,N-dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidnen-, S-oxide, (E)-, (Z)-2-butenedioate (1:1) .