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
    4.8974   -0.3422   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.0403   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -1.1626    0.6517 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -0.6714    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    0.0353    1.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.2039    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -0.4461   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.9354   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.4505   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    0.1666   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.8196    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.8190    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -1.3809   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3760   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.1114   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -0.9521   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    0.1641   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    1.2904    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3145    2.5090 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