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
    4.0566    0.8675   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.3120    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.5600    1.7574 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.3945    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.7389    1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    0.4677    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.8884    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -1.3534    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -1.4459   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.6665   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.6848   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    1.2499    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    1.7350    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    1.0304   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.1588    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -2.5095   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -1.0978   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    1.3061   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    2.3066    0.3615 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