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
    3.7126    0.9587    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -0.3026    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -1.5592    0.1158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.0342    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.7270   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.0126   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    0.1389    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.1193    0.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    1.0507    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    0.8258    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -0.3262   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.2326   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    1.2749   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.7213    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -0.6051    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8532    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.9490    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    1.5568    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -0.5076   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -2.1417   -1.3623 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