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
    3.4996    1.0764    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.0317    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -1.4712    0.3347 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.0188    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.8670    0.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.1421   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.1723   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.2247   -0.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    1.1467   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    0.7887   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.5367   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.5350   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.9608    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    1.0767    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    0.0736   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.1184   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.1727   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.5339   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -0.8152   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -2.5760   -0.1489 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