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
    2.5307    2.8131   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    1.6484   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.1356   -1.9172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.3373   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.4029   -1.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -1.3626   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.2353    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    0.3322    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.0842    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.7386    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.8834    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.1563    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    2.8306   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    3.7316   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    1.6550   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.9806    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.5157    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -2.5425    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -3.0367   -0.3606 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