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
    4.1368   -0.9987    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.2603    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.7071   -1.1577 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    0.3899   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.7355   -0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -0.5295   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.7533    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.2972    0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.2498    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.4112    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.8859    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -1.3565    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -1.7404   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -1.3582    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.0623    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    2.2791    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    2.2645    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    0.7984    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -1.4980    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -2.3705   -0.3725 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