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
    3.5196   -0.3809    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.2534   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.1165   -1.4836 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -0.1712   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -1.2104   -0.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.8051   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    0.5439   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.9084   -0.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.2588   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    0.6187    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.7299    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -1.4373    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.1031    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -0.1994    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.9584   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    1.8996   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    2.3131   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.1703    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.2755    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -2.4955    0.4662 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