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
    4.7490    0.7049   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -0.0853    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.4095    1.3572 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    0.1638    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -0.3168   -0.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.3514   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.1434    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.4536    1.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.2251    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -0.1714   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.6665   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -0.7473   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    1.7160    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826    0.3519   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.0814   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.8468    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.6132    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -0.1088   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -0.9717   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.1275   -2.5703 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