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
   -3.5314    2.3126    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    1.2421   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.3423    0.3508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.5210    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.2392    0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.1284   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.0668   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.9216   -0.6954 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.3906   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -0.5060   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -1.6919   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -2.0286    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    2.2287    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    3.2764    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    1.3954   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    1.3449   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.3113   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -2.4047    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -3.0058    0.6624 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