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
    4.7168   -0.1793   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.2865    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.7325    1.4043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.3797    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.9724    1.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4428    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.4657   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.4734   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.2077   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.9946   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.0845   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.6447    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    0.4648   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -1.2208    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    1.3476    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.9174   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.5800   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -0.0654   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -1.3561    1.3587 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