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
   -3.9896   -0.4420    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597    0.8651   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    1.6233   -1.1856 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.9892   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.0993   -0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.4943   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.3882    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.3051    0.6788 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.1186    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.9694    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.0652   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.6533   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -0.9253    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -1.0440   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.4923    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.8093    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.5296    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.0569   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    1.3227   -1.5597 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