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
    3.9403   -0.5584    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6715    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    1.0170   -1.2516 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.6821   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    1.5382   -0.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    0.9021   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.3939   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.4918   -0.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -1.2999   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.8886    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    0.4231    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    1.3012    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -0.7523    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.3661    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.5009    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -1.3525   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -2.3162   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -1.6041    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.6755    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    2.3123    0.8456 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