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
    4.4710    0.9826   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.0278   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.2154    1.2569 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -0.2115    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.8634    0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.4906    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.8878    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.2499    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.5622   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.9352   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    0.4373   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.1807    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.7854    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    1.0346   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.8229   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.6409   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -1.4725   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.9955   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    2.2561    0.2428 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