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
    4.1574   -0.3053    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    0.8926    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.0465   -1.3484 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    0.5883   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.2978   -0.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.3513   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.8445   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    1.9616   -0.2937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.9905    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -0.1139    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -1.3066    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -1.4454   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -1.2282    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.4443    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.7654    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    1.9761    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.0561    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -2.1723    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -2.4565   -0.6858 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