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
    3.7028    0.0121    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.1711   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.3564   -1.5889 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.1953   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.2520    0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -0.2244    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.2612   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.5009   -1.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.4074   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.0754    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.4067    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.5537    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    0.4852    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -0.3013    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -0.6458   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.8760   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.7910   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.1893   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -0.6613    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -0.9340    2.3417 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