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
   -4.9464    0.2355    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.1171   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.4380    0.1015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.8460    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.3488    1.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.0106    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.3258   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.8116   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    0.0767   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.4611   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -0.7703    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.5275    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    1.0940    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819   -0.5439   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.7544   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    0.3369   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -0.6324   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.1909    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -0.7605    2.5409 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