
 120-78-5

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.9283    2.2999    1.3290 C   0  0  0  0  0
   -2.4753    1.1589    0.7502 C   0  0  0  0  0
   -1.6539    0.1433    0.2516 C   0  0  0  0  0
   -0.2624    0.3087    0.3451 C   0  0  0  0  0
    0.3093    1.4433    0.9240 C   0  0  0  0  0
   -0.5409    2.4502    1.4239 C   0  0  0  0  0
    1.6924    1.4675    0.9441 N   0  0  0  0  0
    2.1634    0.3953    0.3468 C   0  0  0  0  0
    0.9941   -0.7407   -0.1841 S   0  0  0  0  0
    3.8800    0.1214    0.0781 S   0  0  0  0  0
    4.5748    2.0623    0.0699 S   0  0  0  0  0
    3.8824    2.6699   -1.4300 C   0  0  0  0  0
    3.2485    1.9098   -2.2952 N   0  0  0  0  0
    2.7463    2.6853   -3.3243 C   0  0  0  0  0
    1.9752    2.2192   -4.4081 C   0  0  0  0  0
    1.5274    3.1189   -5.3809 C   0  0  0  0  0
    1.8422    4.4710   -5.2883 C   0  0  0  0  0
    2.6067    4.9583   -4.2236 C   0  0  0  0  0
    3.0454    4.0467   -3.2491 C   0  0  0  0  0
    3.9759    4.3355   -1.8307 S   0  0  0  0  0
   -2.5803    3.0825    1.7098 H   0  0  0  0  0
   -3.5565    1.0553    0.6821 H   0  0  0  0  0
   -2.0823   -0.7455   -0.2022 H   0  0  0  0  0
   -0.1092    3.3395    1.8726 H   0  0  0  0  0
    1.7307    1.1637   -4.4752 H   0  0  0  0  0
    0.9289    2.7559   -6.2133 H   0  0  0  0  0
    1.4879    5.1601   -6.0523 H   0  0  0  0  0
    2.8488    6.0143   -4.1508 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
120-78-5

>  <PubChem CID>
8447

>  <Formula>
C14H8N2S4

>  <Molecular Weight>
332.472000

>  <IUPAC Name>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

>  <InChI Key>
AFZSMODLJJCVPP-UHFFFAOYSA-N

