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
    4.6410    0.3801    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.4800    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.6222   -1.2359 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.3110   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.9096   -0.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.7508   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.5973   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -1.2507   -0.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -1.0675    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -0.2283    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    1.1257    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    1.6088   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    0.4307    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.9878   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.1148    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -2.2791   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -2.1321    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -0.5863    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    1.8103    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    2.6657   -0.4150 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