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
    4.6071    0.3423   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -0.1088   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.4978   -0.5402 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -0.9155   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.6703    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.9211    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    0.3441   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    0.2870   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.3368   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    1.0901    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -0.1773    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -1.1738    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.1290    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    1.1702   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    0.3531   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    2.3179   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8859    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -0.3599    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -2.1739    1.0243 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