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
    4.3663    0.3958    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.8064   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -1.0085   -1.4506 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.6213   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.1088   -0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -0.5692   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.7933   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.1638   -1.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    1.5285   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.9164    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -0.4174    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.1568    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.4707    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.2590   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -1.7061    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    2.5789   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.4455    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.9438    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -2.2134    0.6743 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