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
    4.0154   -0.7463   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.5219   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.9471    1.1338 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.5843    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -0.5714    0.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.4442    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.8492    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.4149    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    1.2984   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    0.4251   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.8682    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -1.3133    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -1.5479    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.0556   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    1.2695   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    2.3016   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    0.7855   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.5365    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -2.3141    0.9460 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