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
    3.9946    0.2390    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.9803   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.9176    0.7311 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.1113    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.5727    0.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -0.6835    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.2960   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.0010   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.3228   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.3494   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.3710    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -0.6458    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    0.8637   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.6623    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -1.4056   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    2.1155   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    2.1745   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    0.3845    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.4608    1.3195 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