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
    5.0385    0.1882    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -0.2178   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.7776   -1.2562 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.4840   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    0.8043   -1.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.4338   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.4668    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -0.7349    0.5325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.9937    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -0.5798    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.3486   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    0.8457   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.1122   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -0.3891    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -1.1522    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -1.7075    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.9730    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    0.6562   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.5642   -1.9035 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