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
    4.5185    0.0886    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -0.6464    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    0.0442   -1.1290 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.0648   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    1.0666   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.7087   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.5422   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.8738   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -1.1349   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -0.5172   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.7437    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.3529    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    1.0780    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -0.2976    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.6471    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -2.1286   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -1.0061   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    1.2959    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    2.3507    0.9486 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