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
    4.8583    0.3133    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.4736    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.0354    1.6478 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.0134    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.7314    0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.4881    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.7911    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.5770    1.0610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -1.2352   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.3705   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.9139   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    1.3614   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    0.0392   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.2150    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -1.3721   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -2.2607    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -0.6944   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.6046   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.3928   -0.7038 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