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
    5.0800    0.1748   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.0614   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -0.8481    0.1747 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.5048    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -1.0002   -0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -0.5406   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.5942    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.9616    1.0224 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    1.1869    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    0.6354    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -0.4943   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -1.0640   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.1026   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.6468   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.1987   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.0745    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    1.0895    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -0.9760   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -1.9705   -1.4649 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