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
    4.0632    0.3989   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.7786    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.9602   -0.3089 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.2323   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.2016    0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.0735    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -0.8424   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -2.1119   -0.9134 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -0.6953   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.4578   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    1.4012    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.2504    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    1.1055    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.7399   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.0467    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.4969   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    0.5827   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    2.3044    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    2.0515    0.9954 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