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
    4.6074    0.6128    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.2771   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.4666    0.5112 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.8571    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -0.0750   -0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.0692   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.8753    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.9485    0.9476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -0.9499    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    0.0500   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.0136   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    1.0681   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    0.7228    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126    1.3019   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.3088   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.7640    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    0.0041   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.7960   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    1.8837   -1.5560 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