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
    4.2145    0.4192   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.3777    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -1.7176   -0.0077 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -1.0130    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -1.4196   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.7399    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.6317    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.8147    0.2273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    1.4983    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    1.0093    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.3399    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -1.2161   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    1.2604   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    0.2349   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -0.1968    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    2.5432    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    1.6386    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -0.7644   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -2.2655   -0.1890 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