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
    3.9148   -0.5975   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    0.7152   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    1.4714   -1.3481 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.9023   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    0.0324    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.1371    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    0.6395   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.2468   -1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    0.6389   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.1461   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -0.9310    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.9256    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.2734   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -0.9957    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    1.3493    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    1.2620   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -0.1542   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -1.5522    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.5449    1.7005 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