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
    5.0704    0.3301    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    0.3493   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -1.1409   -0.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -0.7940   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -1.2899   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.7839   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.5746    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    1.0421    0.1063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    1.3373    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    0.6659    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -0.7044    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.4403   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    1.2107    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -0.6142    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    1.3002   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    2.4151    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    1.2466    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.2001    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -2.5042   -0.1697 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