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
    3.7789    0.4689   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -0.8110   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -1.7337    0.6789 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.0410    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -0.2638    0.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    0.0526    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.6966   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.8146   -1.0481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.5526   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.4196   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.1723    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    1.0113    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9620   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    1.0638   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -1.2829   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.1731   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267    0.5898   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.9523    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.6767    1.6400 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