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
    4.7826   -0.5706    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.0989   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    1.3093    0.6398 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.8660    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.0664   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.0435   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.8960    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.8722    1.2257 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    0.9464    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    0.0044    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -0.9367   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -0.9812   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -1.3059   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.3640    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.1307   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.7368    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380    0.0147    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -1.7006   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -1.7778   -1.4393 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