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
    4.5629    0.3609    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.0280    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    0.9473   -0.8865 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.3947   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.8494   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.7823   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    0.5557   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.2091   -0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.9559   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.0105   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -1.3478   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -1.7162   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -0.2205    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.3996    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    1.6059    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.0078   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    0.3240    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.0970   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -2.7651   -0.4111 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