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
    4.1962    0.6358    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.2447   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.6343    0.1640 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.0509    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -0.0357   -0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.0923   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.0322    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -2.2618    0.4249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -1.1063    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.0503    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    1.1925   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    1.2439   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779    0.5192    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.4676    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -0.1348   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -2.0554    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    0.0341    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.1256   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    2.1950   -0.5161 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