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
   -4.6931    0.9088   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.0792   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -0.3133    1.3717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.2072    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    0.5012    0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    0.2783    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -1.0279    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -1.8706    0.4822 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -1.5205   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.6198   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.6981   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.1803    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    1.5965    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    1.0968   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -0.7398   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -2.5744   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.9486   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    1.4007   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    2.2406    0.5413 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