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
    3.9261   -0.0189    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.9601   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.1451    0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -1.2726    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.8309    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.8451    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.3284    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    0.0471   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    1.5195   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.5529    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.3716    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -0.8307    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    0.7109    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.0671    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.0096   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    0.7529   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    2.4195   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    2.5036    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    0.4053    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.7659    0.6642 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