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
    4.9526    0.0603   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.1711    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.2276   -0.0699 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.7428   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    0.4985   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.4355   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.8811   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -1.5397   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.2541   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -0.3022   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    1.0171   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    1.3739   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.9115    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -0.8665   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    1.0869    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -2.2928   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -0.6055   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    1.7437   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.4139    0.0584 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