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
    4.8236   -0.0803    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.0862    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -1.2741   -0.4096 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.7774   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.2516   -0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -0.0199   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -0.4933    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -1.2532    1.2795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.3694    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.2867    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    0.7642   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.6282   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246   -1.0695    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.7755    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    1.0799   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.7686    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    0.4039    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.2798   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.0532   -2.2766 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