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
    4.8516    0.3284    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.4606    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -0.6118   -0.9037 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -0.3399   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.5582   -1.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.4021   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -0.6030    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.0546    0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.9884    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -0.3414    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    0.6515   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.0488   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -0.3915   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.9599    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.2118    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -1.8277    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.7878    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -0.6552    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.1371   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.8430   -1.6474 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