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
    4.7594    0.9336    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    0.7194    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.9147    0.3158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.7502    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -1.7347    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.2395   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    0.1322   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    0.4001    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.9712   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    0.4047   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.9645   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154   -1.7658   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.0840   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.9015    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.6009    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    1.3467    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    2.0325   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    1.0931   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -1.4058   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -2.8447   -0.1575 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