Monomers

2-Ethenylsulfanyl-1,3-benzothiazole

Identifiers

IUPAC name
2-ethenylsulfanyl-1,3-benzothiazole
InchI
InChI=1S/C9H7NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2
InchI Key
UBPTXCHOFYAPNG-UHFFFAOYSA-N
SMILES
C=CSc1nc2c(s1)cccc2
Canonical SMILES
C=CSC1=NC2=CC=CC=C2S1
Isomeric SMILES
C=CSC1=NC2=CC=CC=C2S1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H7NS2
Heavy Atom Count
12
Molecular Weight
193.296
Exact Molecular Weight
193.002
Valence Electrons
60
Radical Electrons
0
tPSA
12.89
MolLogP
3.5319
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
    4.8478   -1.0857   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.6155   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.8749   -0.1046 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.6918   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.3411    0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.2949    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.7202   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.1665   -1.4937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    0.7459   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    0.3177   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -0.1111    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -0.1381    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.9835   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -0.5971    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.1140   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.1021   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    0.3359   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -0.4483    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -0.4991    2.4512 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