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
    4.0858   -0.2460    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.9773    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    1.3815   -1.0665 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.8018   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.9239   -1.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.3730   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.1187    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    0.1611    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.7523    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.8998    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -0.4220   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.2096   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.0152   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.5081    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    1.7386    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -0.1008    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -1.1147    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -1.4043    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.5640   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.5791   -2.1961 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