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
    4.7814   -0.0447    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.3272   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.8871   -1.0317 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.5737   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.3002   -1.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.8039   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.3149    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.4088    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.0541    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.6693    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -0.4427   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -1.1810   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.0775    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    0.7127    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.3549   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.1346    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    1.9088    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    1.2394    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.7672   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -2.0468   -1.3011 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