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
    4.3082    0.6625    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.2333    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -1.3415    1.3215 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.0116    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    0.0501    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    0.0691   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.1560   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.2762    0.3403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.2999   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.1880   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.0291   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.2157   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    1.6143    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.0773   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.8293    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -2.2955   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -0.3257   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    1.9087   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    2.2048   -0.4080 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