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
    4.5120   -0.7035   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    0.1225    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.2651   -0.4687 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.7889   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    1.4927   -0.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.9209   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -0.2025    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.2568    0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.9772    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -0.6875    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.4217   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    1.2111   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -0.6742   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -1.4262    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.0942    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.9836    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.8546    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -1.3080    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.6771   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    2.0800   -1.5147 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