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
    4.9743    0.0024    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.2260    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -1.0626    0.9821 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.6733    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    0.0198    1.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    0.1322    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.5254   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.9848   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.5962   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -0.0220   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.6326    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.7099    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.7557   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.9551    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    1.2003    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -1.1207   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -0.0601   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    1.1095    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    1.2117    2.2039 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