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
    4.6668    0.1189    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.5287   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.6341   -1.1107 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.3738   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.1450   -1.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -0.7175   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.3649    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    0.5141    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.9840    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    0.5601    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.5159   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.1592   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.8119    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -0.9308    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.5859   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    1.8303    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    1.0408    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -0.8503   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -2.0130   -1.5780 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