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
    4.1930    0.5434    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.3338   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -1.7158   -0.3013 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.0914   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.4498    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -0.7847    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    0.5687   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.7641   -0.3186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.4622    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    0.9859    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -0.3624    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.2325    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.4613    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    1.3842    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -0.2253   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.5042   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    1.6190    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -0.7964    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -2.3007    0.5942 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