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
    4.2037    0.4363   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.7148    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.7758    1.4443 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.3755    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8393    0.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.7355    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -0.6025    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.2349    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -1.0384   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.1142   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    1.2278   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.6271    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.3588    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    0.5123   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.6265   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.2672    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -2.1156   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.4792   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    1.9312   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    2.6765    0.3538 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