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
    4.7705   -0.4520   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -0.5450    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.8473    0.9889 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.7913    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.0297   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.7011   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.2919    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -0.5242    1.6561 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.8370    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -0.4219   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.5650   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    1.1460   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    0.3645   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -1.2463   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -1.4224   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -1.6460    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -1.0696   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    0.9005   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    2.1109   -1.6186 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