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
    4.7844   -0.0506   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -0.2437    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    1.1033    0.6693 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    0.6398    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.2451    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.2134   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.9151    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.9238    0.8357 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    1.1466    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    0.1240   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.0464   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -1.2379   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    0.8966   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.8692   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -1.1967    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.0952    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.2768   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -1.8300   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -2.1880   -0.8564 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