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
    4.7880   -0.0193   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -0.5274    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.9936   -1.2472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.6204   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.4384   -0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.7800    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.4848   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.5377   -0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    1.3561   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.9946    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.2727    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -1.1571    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    0.2499    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    0.1327   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.6799    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    1.4073   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.3520   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    1.6717    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -0.5557    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.1425    1.0849 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