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
    4.7375   -0.1538    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.8589    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.6932    1.5960 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.2815    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    0.9477    0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.7874    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.5737    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.1790    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.0802   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -0.2294   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.1221   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.6475   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.5394    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -0.2576   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -1.5447   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1409   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.5669   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    1.8088   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    2.7070   -0.0036 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