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
   -4.8468   -1.3592   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -0.7067   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.2613   -1.6926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.6352   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    0.2712   -1.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.5266   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.4403    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -1.6661    0.2654 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.3793    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.7354    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    1.7134    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.6404   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -1.0260   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -2.2147   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.1666   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -1.2005    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    0.7768    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    2.5792    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    2.4796   -1.2312 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