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
    4.5825   -0.0858    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.1795   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.5331   -0.1255 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.9414   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.7168   -0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.9295   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.3695   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    0.3441   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.3974   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.1820   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.1437   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -1.1929   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -0.8671    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    0.7378    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    0.5979   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.1530   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    2.4083    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.9635   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.3670   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.1967   -0.2441 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