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
    4.0190   -0.8391    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.1797    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.2483   -1.3893 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    0.1932   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.9303   -0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.6335   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.6916   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.4493   -0.6267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.1916    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -0.3359    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    1.0232    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    1.5200    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -1.7064    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.8109    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    1.0175    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -2.2760    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715   -0.7262    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.6918    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.5895    0.3053 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