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
    4.7913   -0.0163   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.6029   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.5430    0.8347 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.3629    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.3123    0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.7189    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.6376    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -0.8100    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.5192    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.0695    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.2807   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    1.1716    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.5404    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.0217   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.1518   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -2.6028    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.8089   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.6347   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    2.2476    0.0651 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