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
   -4.6614    0.4584   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -0.1695    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.5249   -0.1661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.9438   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.0168    0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    0.1229    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -0.9964   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.1409   -0.5630 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -1.0360   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.0565    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.1645    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    1.2266    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.1230   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    1.2832   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.1655    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.9726   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    0.0100   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    2.0345    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.1559    0.9141 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