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
    5.0190    0.9521   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.7075   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -0.2717   -1.4294 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.2920   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.3033   -1.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.0516   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -1.0354    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -1.6390    0.1980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.4615    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -0.7556    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.3410   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    0.7542   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    1.5602    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.5812   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.0998    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -2.3264    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.0838    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.8878   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    1.6269   -1.5045 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