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
    3.9002    0.4508   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.4229    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    1.2954    1.3412 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    0.7148    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.2878    1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.4438    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    0.5185   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.1787   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.6346   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.2164   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -1.1866    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.2731    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.9982   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -0.0937   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -0.1234    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    1.4113   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -0.1123   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -1.8612    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.0269    1.8249 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