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
   -4.8868    0.2434   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.3288   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -0.6649    1.0130 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -0.3307    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.1233   -0.5394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.2391   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.1577    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.4849    1.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.1377    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.2612    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.6583   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.6456   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    0.5087    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    0.4440   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -0.5869   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -0.4557    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.2661    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.9687   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.9578   -2.2639 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