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
    5.0417   -0.0853    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.0295   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.4326   -0.1162 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.8555    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.0898    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.2257    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.9533    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -2.1744    0.2676 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -1.0219    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    0.1337    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    1.3166    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    1.3908    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9778    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.7715    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    0.8720   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.9897    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    0.0929    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    2.2417    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    2.3854    0.1084 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