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
    4.9297   -0.4210    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.1965   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -0.5643   -1.4029 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.3306   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.5683   -1.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -0.2864   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    0.4269    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.6132    0.6744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    0.8311    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.5182    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.1898   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.5761   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803    0.0014    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4072   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1652    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.3727    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.8177    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -0.4601   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.1391   -2.0753 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