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
    3.9052    0.4708   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.7381   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -2.0090   -0.2114 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -1.2518   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.9709   -0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.3901   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -0.0589    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -0.6122    1.5927 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.5646    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    0.8834    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    0.5469   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.0645   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    1.2124   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.7642    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -1.0089   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.7983    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    1.3602    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.7850   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.2814   -2.2515 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