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
    4.8944   -0.3494    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -0.3800    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.5185   -0.3022 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.8961   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    0.2657    0.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.4290    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -0.6890   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -1.4391   -0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.7693   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.2087   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    1.3126    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.4139    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.0343   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.3522    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.3001    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.6483   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    0.0982   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    2.0615    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    2.2822    1.3873 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