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
    4.7432    0.4365    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.7625    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -0.4972   -0.7915 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.4211   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.9375   -0.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.6607   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    0.4066    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.9419    0.6349 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.8494    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.2128    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -0.8627   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -1.2916   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -0.5901    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.1777    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.8176   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    1.6999    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    0.5124    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -1.3945   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -2.1619   -1.4250 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