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
   -4.9447    0.0425   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -0.0739   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.2157    0.6675 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.7577    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    1.0504   -0.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.5210   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.1129    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.0682    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -0.7620    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -0.7437    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.1076   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.5318   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564    0.9266    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -0.7600   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -0.9679   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -1.2506    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -1.2521    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.1240   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.0407   -2.1373 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