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
    4.7442    0.2376    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.1839    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.9886    1.4785 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.5251    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.4942    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -0.4272   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.6517    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.1962    1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    0.9840    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.2176   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.8656   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.1817   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -0.5090   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847    1.2808    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -1.2366    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    1.8516    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    0.4468   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -1.4608   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -2.0211   -1.3972 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