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
   -4.6825   -0.4041    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -0.5290   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    0.9237   -0.9317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.6965   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.5608   -0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    1.0183   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -0.2213    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.3773    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -1.0476    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -0.5600    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.6702    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    1.4509   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -1.2679    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286    0.5670    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -1.5031   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -1.2457    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.9947    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -1.1896    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.0193    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    2.4336   -0.7978 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