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
    3.9563    0.5070    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.5728   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -1.8180    0.0274 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -1.1386    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -1.7580    0.5074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.9413    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    0.2411   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    0.0941   -0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.2825   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    1.1183   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.0551    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -1.0882    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    1.3023   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.6458    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.6450   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8071   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    2.2368   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.9313   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -0.1444    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -2.0049    1.1054 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