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
    4.5583    0.7435    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.2214   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    1.2709   -0.9032 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    0.6629   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.4098    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.5233    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.5230   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    1.2051   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    0.6990   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.1903   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.2471    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -1.4047    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    0.1777    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.7992    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.8290   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    1.5339   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.0681   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -1.9477    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -2.2168    1.2689 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