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
    4.6574    0.7308    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.2269    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -1.1698   -0.3465 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.8132   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.1254    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.6609    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.3999   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    0.6257   -1.4022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319    1.0370   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.6189   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.4293    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.0576    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    0.9248   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    1.3067    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.4551    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    1.8693   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.0799   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.7753    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.8792    1.3210 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