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
    4.6318   -0.6237    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -1.2484    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.1721   -1.1243 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.5508   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.7303   -0.8483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.7927   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.5227   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.2946   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -0.7634   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.2647   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    1.5843   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.8228   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -0.0214   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -0.7037    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.8269    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -1.8050    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    0.0656    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    2.4014   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    2.8708   -0.6227 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