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
    5.0386    0.3771    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.7743    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.0789   -1.1177 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -0.0878   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.6171   -0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    0.2528   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.9869    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -1.6178    0.0934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.5231    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -0.7708    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.4871    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    1.0034   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.3633   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    0.7910    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.5314    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -2.5025    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -1.1335    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    1.0633   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    2.0093   -0.8682 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