Monomers

4-Ethenylbenzene-1-thiol

Identifiers

IUPAC name
4-ethenylbenzenethiol
InchI
InChI=1S/C8H8S/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
InchI Key
KCCWFTFCEHVSTM-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)S
Canonical SMILES
C=CC1=CC=C(C=C1)S
Isomeric SMILES
C=CC1=CC=C(C=C1)S
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H8S
Heavy Atom Count
9
Molecular Weight
136.219
Exact Molecular Weight
136.0347
Valence Electrons
46
Radical Electrons
0
tPSA
0.0
MolLogP
2.6183
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.0377    0.6314    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.3233   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.2565   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.8577    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.8830    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -0.1699    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.2852   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.3293   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.1143    0.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    0.4655    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.5756    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -1.2543   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    1.7375    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.7755    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -2.1175   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -2.2016   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    1.1259   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers