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
    4.9145   -0.1708   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.1625   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.3137    0.9595 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.2639    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -1.2593    0.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.8260    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.4887    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.7955    0.8969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    1.2033    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    0.6279    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.6862   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -1.3885   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -0.7359    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    0.1017   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.7229   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.7257    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.2298    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    1.1713    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -1.1680   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -2.4168   -0.5268 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