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
    4.5761   -0.1715   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -1.0872   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.1348    1.0806 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.5912    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.5341    1.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -0.0901    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.1315   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.1908   -0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.5965   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.8522   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    0.6373    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.1721    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.5477    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -0.1623   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -1.8009   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    0.7685   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    1.2188   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    0.8355    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.0027    2.4070 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