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
   -4.5150    0.3413    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.7226    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.0333   -1.2688 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.6332   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.4381   -0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.7478    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.5174   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.5576   -0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    1.4533   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    1.1111    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.1553    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.0897    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    0.4786    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    1.0719   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -1.4392    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    2.4539   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    1.8197    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.4360    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -2.1097    0.9701 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