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
    4.9590    0.5076   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2390   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.4922    0.0607 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.8514    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.8172   -1.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.2666   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.0468    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.3280    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.6311    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -0.9053    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -0.6084   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.0231   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    1.4903   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -0.2226   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.7326   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -0.8782    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.3721    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789   -0.8135   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.2416   -2.2913 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