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
    4.0655   -0.3874   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -0.5205    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.5775    1.3661 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.4270    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.1285    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -0.0566    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    0.8129    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.4800    1.8091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    1.0444    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3433   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -0.5433   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.7639   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.4549   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.0754   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -1.3653    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.7572    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.5119   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0850   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -1.4831   -1.5596 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