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
    4.7510    0.5028    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.2782   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -1.1664    0.1249 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.8266    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.6969    0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -1.0520    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.2399   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.3804   -0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    1.1128   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.7095   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.5861    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -1.4789    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.1593    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    1.3862    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.9530   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2526   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    2.1204   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    1.3924   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -0.8696    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -2.4925    0.5963 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