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
    4.5320   -0.6933    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.3291   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.2333   -1.5435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.2088   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    1.3096   -0.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    0.9120   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.4883   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -0.8628   -0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -1.1371    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.4427    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.9344    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.6087   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236   -1.6282   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.6839    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.2211    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.8416   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -2.2042    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.9601    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529    1.4979    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    2.6871   -0.1900 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