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
    3.8983   -0.5150    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    0.5040    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    0.4291   -1.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.1905   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.5696   -0.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.4114   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.8836   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.8114   -0.6078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    1.3082    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.3398    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.9654    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.3760    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -0.4325    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.4130    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.3785    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    2.3739    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    0.6351    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.7287    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.4424    0.0341 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