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
    5.0536   -0.1229   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -0.2960    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.9968    0.8507 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    0.6629    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.1393    0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    0.6661    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.5549   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.9360   -0.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.2144   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -0.6405   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.5714   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    1.2003    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -0.9550   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.8685   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -1.3235    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -2.1648   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.1089   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    1.0446    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.1668    0.9185 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