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
    4.6260    0.0519    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    0.2090    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.1411   -0.3495 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.6887   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    0.4895    0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.4287    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -0.8356   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.4635   -0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.2056   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -0.3283    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    0.9276    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.3054    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -0.9111    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    0.8964    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.1514   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -2.2027   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.6329   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    1.6617    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    2.2879    0.9319 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