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
    4.1346    0.7245   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.4355    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -0.9221    1.0783 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6220    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -1.1848    0.8607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -0.7907    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.4749   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.9530   -0.0701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.0579   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.3793   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.8615    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.4488    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.1700   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.5469   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.9991    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    2.0437   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    0.8762   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -1.3906    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -2.4404    1.1447 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