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
    4.4633   -0.0162    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.1004   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -1.1663   -1.3958 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.7136   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -1.4392   -0.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.7884   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    0.3747    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.3734   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.2478    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.0006    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.1800    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -1.0882   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    0.7705    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.9224    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.9883   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    2.1681    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    1.7044    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -0.3985    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -2.0154   -0.5408 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