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
    4.2055    0.2868   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -0.5777    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.8541   -0.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.1358   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.8694    0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -0.3412    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.0507   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.5898   -1.6580 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.4996   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.8099   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    0.5277    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.0258    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    0.2581   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    1.0620   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -0.5044    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.6760   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.2418   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    0.7810    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.1939    2.3759 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