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
    4.2789    0.1364   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.5541    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    1.8545    0.1555 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    1.1319    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.8011    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    0.8888    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.3755    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.1827    0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.5116    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.4068    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1335   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.0053   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    0.5760   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.6654   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    0.1095    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.9557    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.4637    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -2.3002    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.0572   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    1.9946   -0.1374 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