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
    4.3124    0.6170   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -0.6504   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -1.2633    1.1870 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -0.7398    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    0.0726    1.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.1814    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.8702    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.9449   -0.1100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.9561   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    0.0722   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.1378    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    1.1911    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.3347    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    0.9807   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -1.3559   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -1.8392   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.0253   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.9668    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    2.0911    1.5877 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