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
    4.1548    0.7923   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -0.3121    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.3953    1.8150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -0.2906    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.2891    1.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.1988    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.0832   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.1193   -0.7571 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.0254   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.0222   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.0905    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -0.1961    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.6558   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    0.8182   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -1.1744    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    0.1108   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    0.1032   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -0.0957    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.2829    2.1696 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