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
    4.2353    0.7717    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.1249   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -1.5127   -0.5833 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.0133   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.4448   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -0.8608    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    0.5209    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.8424   -0.3627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.3496    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.7872    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -0.5802    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -1.4117    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    1.6227   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.6597    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.0160   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    2.4233    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    1.4427    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.0162    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -2.4716    0.5960 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