Monomers

2-Benzoxazolyl vinyl sulfide

Identifiers

IUPAC name
2-ethenylsulfanyl-1,3-benzoxazole
InchI
InChI=1S/C9H7NOS/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2
InchI Key
PCTCSVIYKNRKRZ-UHFFFAOYSA-N
SMILES
C=CSc1nc2c(o1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2O1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2O1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H7NOS
Heavy Atom Count
12
Molecular Weight
177.228
Exact Molecular Weight
177.0248
Valence Electrons
60
Radical Electrons
0
tPSA
26.03
MolLogP
3.0634
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
2

MOL File


     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8943    0.2491    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.6950    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.0574   -1.2044 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.1346   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -1.1137    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.8022    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    0.4294   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    0.7675   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.0171   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.4015    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -0.8216    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.4252    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -0.5524   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.7028    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    1.5106    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    1.9935   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.8487    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -1.3209    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -2.3874    1.3145 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
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers