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
    5.1109    0.2807    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.0556    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.7992   -0.6810 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.4996   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    0.8904    0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    0.4754    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.6441   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -0.9762   -1.3834 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.2319   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   -0.7216   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    0.3677    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.9641    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    1.0994    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.2606    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.8510    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -2.0883   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -1.1804   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    0.7922    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    1.8410    1.4540 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