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
    4.0102    0.0531   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.5754   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.2631    1.1721 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.1572    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.8088    1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    0.5684    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.6080   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -1.0255    0.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.1190   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.4767   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.7021    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    1.1784    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -0.8966   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    0.5848   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.5487    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.8972   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -2.0474   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -0.8757   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    1.2362    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    2.1105    1.3635 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