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
    4.9894    0.1161   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.5156   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.1649    1.1262 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.0073    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    0.7301    0.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    0.5209    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.7808    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -1.6164    0.8545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -1.2259    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -0.2997   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    1.0081   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.4218   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.1079   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    0.8396    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.2563   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -2.2707    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.6276   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.7566   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.4802   -0.2980 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