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
    4.0075    0.4353    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.6578    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7387    0.7956 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -1.0469    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.6730    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.9023    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    0.2421   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    0.1045   -0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    1.1978   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.0164   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.1310   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.0842    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    0.6848    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    1.1033    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -0.8904   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.8107   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.0997   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    1.7545   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -0.3281   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.0012    0.5907 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