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
    4.1332    0.4011    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    0.0790   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.9764   -1.3978 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.5424   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.4253   -1.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -0.4381   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.5732    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    1.1168   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.7838    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.0287    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.9754   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.2136   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.2127    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -0.1325    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -0.7423   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    1.5677    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.2068    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -1.5594   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -2.0022   -1.7490 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