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
    3.7425    0.9087    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.3534    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.6718    0.2097 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.1120    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.8604    0.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -0.4394    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -0.2482   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -0.6921   -1.5162 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    0.1965   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.4766   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.2890    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.1472    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    1.1883    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.6901    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -0.6102    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.3041   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    0.8227   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    0.5223    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -0.2637    2.4647 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