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
    4.9162    0.3890    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748   -0.2520   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.1182    1.0881 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.6657    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -0.9358    1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.5172    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.3924   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.5202   -0.7283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045    0.9405   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.6253   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.2651    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.8301    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    0.9355   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    0.4386    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.2615   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.6290   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    1.0413   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602   -0.5567    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -1.5096    1.8716 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