Marvin  04181215262D          

 17 15  0  0  0  0            999 V2000
    8.1223   -5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368   -4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368   -4.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803   -2.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948   -4.1258    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6934   -2.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -4.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658   -4.1258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -4.1258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -3.7133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -4.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803   -3.7133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803   -4.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6837   -3.7574    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2   8  -1  17   1
M  END
> <ID>
CHEBI:64386

> <NAME>
thiosultap monosodium

> <DEFINITION>
A organic sodium salt that is the monosodium salt of thiosultap.

> <STAR>
3

> <SYNONYM>
Thiosultap-monosodium; S,S'-(2-(Dimethylamino)trimethylene)thiosulfate sodium salt; monosultap

> <IUPAC_NAME>
sodium S-[2-(dimethylamino)-3-(sulfosulfanyl)propyl] sulfurothioate

> <FORMULA>
C5H12NNaO6S4

> <MASS>
333.40200

> <MONOISOTOPIC_MASS>
332.94452

> <CHARGE>
0

> <SMILES>
[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O

> <INCHI>
InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1

> <INCHIKEY>
MBNMHBAJUNHZRE-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
29547-00-0

> <REAXYS_REGISTRY_NUMBER>
18567209

> <CHEMIDPLUS>
29547-00-0

> <PUBMED_CITATION>
18172878; 18232403; 21510218; 22033653

$$$$