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
   -4.9277   -0.1949    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.3933    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.1035   -1.4642 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.0041   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.7205   -0.5449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -0.4953   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.7887   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    1.6388   -0.8980 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.2731   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    0.3718    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.9335    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -1.3933    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   -0.8538   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652   -0.0118    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.0728    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.3211   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.7365    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -1.6384    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -2.4538    0.3763 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