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
    4.7664    0.1442   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.2540   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.1322   -1.0209 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -0.6858   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.2047   -1.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.0046   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3663    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.7767    0.4428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.2447    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.2225    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.5883   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.4729   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -0.8121    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.9520    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.1960   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -1.1160    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.5338    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.3110    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    0.9564   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.7702   -2.4323 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