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
    4.8073   -0.2896    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.5026    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    1.3529   -0.7590 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.8863   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.0470   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -0.1262   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    0.7552   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.7985    0.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    0.7228    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -0.2415   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -1.1363   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -1.1099   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -0.4156   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -0.7982    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    0.6185    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    1.4707    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.2885    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.8912   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.8576   -2.1150 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