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
    3.5925   -1.0014    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    0.1560    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.5350    0.1630 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.9202    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -0.3457    0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.3957    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.9208    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.7146    0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    1.1472    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.0873    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -1.2143    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.4568    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -1.8651    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.1181    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.2095   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    2.7598    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    2.1640    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    0.3165    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -2.0513    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -2.4823    0.0074 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