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
    4.8792   -0.4519   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.5482   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    0.7583    0.7053 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.6067    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.4012    0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.9141    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.2163   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.3587   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9887   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.6178   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.5089    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    1.2942    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    0.4218    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -1.2335   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.4173   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.8636   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -1.1876   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    0.7871    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    2.1913    1.3515 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