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
   -4.0315    0.0255   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    1.3196   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.2235   -0.6857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.3054   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.3978   -0.6462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.5370   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.6590    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.4726    0.2148 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -1.7013    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5519    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3382   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.6860   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -0.5452   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -0.4841   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    1.8815    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.5969    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -2.3643    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.2432   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    1.5802   -1.0192 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