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
    4.7171    0.0346   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.6527   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.2898    0.8679 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -0.7658    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -1.0413    1.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.4349    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.2136   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.0208   -0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.9150   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.9696   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.3078    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.3952    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    0.2238    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.4017   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.8422   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    1.4278   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.5298   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    0.3459    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.9269    1.9916 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