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
    4.4636    0.0415   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    0.4585    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.7042    1.1465 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.4589    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -1.0505   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.6375   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    0.2382    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.3063    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.8160    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    0.5557    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -0.3184   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -0.9106   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -0.9878   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.7817   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4856    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.5042    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    1.0319    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -0.5456   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.6062   -1.8422 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