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
    4.7404    0.5517    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    0.4271   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.0899   -0.6656 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -0.7672   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.7015   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.0137   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.3297   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.4222   -0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.2435    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.7913    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.5459    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.4301    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.4696    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -0.3340    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2846   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    2.3041    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.4900    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -0.9335    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -2.4981   -0.0932 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