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
   -4.1345    0.7094   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.5040    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.7208    1.4985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.5074    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -1.4870    0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -0.8662    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.4792    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    0.6345    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    1.3547    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    0.8714   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -0.4708   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -1.3241   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    1.5579    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    0.9201   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -1.3615   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    2.4223    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.5658   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -0.8835   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -2.3900   -0.6367 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