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
    4.2144   -0.4690   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.7858    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.1443    1.3609 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.6998    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    1.5111    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.7743    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.4888    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.4670    1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.4323    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.1315   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.1310   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.0740   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.6239   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -1.2878    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    1.6066   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -2.4208    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.8509   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.3920   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    2.0532   -0.9727 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