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
    3.7859    0.3903   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.5587    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -1.8722    0.7572 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.1291    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -1.7981    0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.9170    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.3310    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.1442    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.4563    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    1.3364   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.0800   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -1.0427    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    1.1889    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.4334   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.5540    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    2.4244    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.1735   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -0.0418   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -2.0447    0.0035 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