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
    4.0934    0.4191   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.8005   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.0326   -1.6382 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.6082   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.6089   -0.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.5413   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.7706    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -1.3986   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.1497    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.2202    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.0788    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    1.4895   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6096    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2579   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.6844   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -2.1554    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -0.5101    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    1.8115    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    2.5138   -0.4879 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