Monomers

2-(Ethenylthio)-1H-benzimidazole

Identifiers

IUPAC name
2-ethenylsulfanyl-1H-benzimidazole
InchI
InChI=1S/C9H8N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2,(H,10,11)
InchI Key
XBLYMBSCQKOCPJ-UHFFFAOYSA-N
SMILES
C=CSc1nc2c([nH]1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2N1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2N1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H8N2S
Heavy Atom Count
12
Molecular Weight
176.244
Exact Molecular Weight
176.0408
Valence Electrons
60
Radical Electrons
0
tPSA
28.68
MolLogP
2.7985
H Bond Acceptors
2
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
2

MOL File


     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.5751   -1.4126    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -0.8135    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.8000    1.1404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -0.9206    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.0428   -0.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -0.2454   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    0.3999    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.0272    1.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    1.3122    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.5735   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.9228   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.0209   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -0.8069    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -2.4674    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    0.2505    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.3016    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.8065    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    2.2912   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    1.1493   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.4919   -2.9956 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
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers