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
   -3.0433    0.3583    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.1091   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.0286   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.2962   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.4276   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.3127    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.0511    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.0862    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -0.4966    0.4448 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.4741    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.4636    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.0038   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.3859   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.6336   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    0.0420    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    0.2905    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.8046    0.5585 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