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
    4.8683   -0.3251   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -0.0364    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.1601   -0.2829 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.7055   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.3958    0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.3701    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.8053   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.3985   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.1471   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.3198   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -0.8577    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.1651    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -1.0558    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    0.1305   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.5327    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    2.0443   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    0.5725   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -1.4637    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.0814    1.1566 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