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
    4.9635   -0.2690    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.2057    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.2695   -0.4730 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.9973   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.0807   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.1011   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    1.0160   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    2.0940   -0.9976 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    1.1088   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    0.0413   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -1.0869    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.1663    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1528    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.5681   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -1.0996    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    2.0380   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.1007   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -1.9647    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.1069    0.5423 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