Monomers

2-Ethenylsulfanyl-1,3-benzothiazole

Identifiers

IUPAC name
2-ethenylsulfanyl-1,3-benzothiazole
InchI
InChI=1S/C9H7NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2
InchI Key
UBPTXCHOFYAPNG-UHFFFAOYSA-N
SMILES
C=CSc1nc2c(s1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2S1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2S1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H7NS2
Heavy Atom Count
12
Molecular Weight
193.296
Exact Molecular Weight
193.002
Valence Electrons
60
Radical Electrons
0
tPSA
12.89
MolLogP
3.5319
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
2

MOL File


     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8857   -0.1193    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.5050    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.2459    1.8176 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.1488    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.7649    0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -0.5053    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.6617    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.3280    1.6294 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    1.1253    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    0.3713   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -0.8219   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.2760   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -1.0757    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619    0.3071   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    1.4751    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.0670    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072    0.7360   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -1.3993   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -2.2193   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8  4  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers