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
    4.2782   -0.1648    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -1.2471    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -1.0806   -1.1779 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -0.6239   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -1.0397   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.4382   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.9242   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    1.2589   -0.6677 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.7750    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    1.2252    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.1579    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.9915    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    0.8317    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.1861    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -2.2137    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.8580   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    1.8873    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.5608    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -2.0557    0.1046 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