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
    3.7959    0.0169   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.2337    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.6913    1.1713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.9458    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.2468    1.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.4868    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.6129   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.4280   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.6513   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.3769   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -1.4692    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.5391    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -0.6905   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -0.2919   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    1.9963   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.5209   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299   -0.3459   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -2.2688    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.3815    1.3206 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