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
    4.9303    0.0411    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    0.4049    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.6990   -0.7739 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    0.4892   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.3896   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.8107    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.5126   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.6639   -0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.3649   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.8883    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.4226    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.2758    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -0.1551    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -0.0747   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.4981    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -1.5659   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -2.4008   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.5198    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.8025    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    2.3125    0.7211 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