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
    4.6257    0.8522   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.3272    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.2891    0.0930 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -1.0293   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.0406    0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0134   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -1.1915   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.2694   -0.3095 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.3773   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.2911   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    0.9221   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    1.1200    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    0.3692   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    1.8258   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.8565    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -2.3715   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -0.3893   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    1.7719    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    2.1094    0.2948 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