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
    4.5733    0.3123    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.3910   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -1.4439    0.5705 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.8601    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -1.4737    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.8103    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    0.2444    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.2108   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    1.1413   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.9356    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.1170    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.9789    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.2608    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    0.9472   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -0.3373   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    0.8665   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    1.9656   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.6096   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -0.2590    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -1.8227    1.9661 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