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
    3.6932   -1.5530    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.3338    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.1262    1.0344 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.8846    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    1.3875    0.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.9811    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -0.2662    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.7556   -0.0437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.9075   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -0.2586   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    0.9936    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    1.5913    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -1.7468    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.4206    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   -0.2415   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.8878   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.7099   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    1.5213    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    2.5959    1.1711 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