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
    4.8698   -0.5274    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.2822   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.2934   -0.3814 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.7921   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -0.0790   -0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.1048   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.1270    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    2.2247   -0.0499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    1.3170    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.2171    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -1.0152    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.1953    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.2647    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -1.4716    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -1.1218   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    2.3226    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.3523    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -1.8731    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -2.2404   -0.0361 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