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
    4.5999   -0.0204   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -0.8631   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -1.8999    0.1815 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.1365    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -1.2916    0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.5516    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    0.6104   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    0.5127   -0.7669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    1.5230   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.2915   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.1440    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -0.7783    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    0.5861   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.0528    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -0.9096   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.4090   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    1.9952   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.0331    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -1.6407    1.3270 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