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
    4.0530    1.6550   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    2.3660   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    2.2726    0.7100 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    1.0028    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.2950    0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.8330    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    0.1570   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.2472   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -0.1130   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.3916   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -2.3618    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -2.1167    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.9895    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    1.6695   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    3.0296   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    0.6681   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   -1.6584   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -3.3873    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -2.9003    1.0165 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